NPs Basic Information

Name
Methanol
Molecular Formula CH4O
IUPAC Name*
methanol
SMILES
CO
InChI
InChI=1S/CH4O/c1-2/h2H,1H3
InChIKey
OKKJLVBELUTLKV-UHFFFAOYSA-N
Synonyms
methanol; methyl alcohol; 67-56-1; wood alcohol; carbinol; Wood naphtha; Methylol; Methyl hydroxide; Monohydroxymethane; Methylalkohol; Alcohol, methyl; Alcool methylique; MeOH; Methyl hydrate; CH3OH; Metanolo; Alcool metilico; Metylowy alkohol; Hydroxymethane; Freers Elm Arrester; Surflo-B17; Rcra waste number U154; Wilbur-Ellis Smut-Guard; Metanol [Spanish]; Metanolo [Italian]; Coat-B1400; Metanol; Caswell No. 552; Methylalkohol [German]; Alcool metilico [Italian]; Metylowy alkohol [Polish]; Alcool methylique [French]; X-Cide 402 Industrial Bactericide; HSDB 93; Methyl alcohol [NF]; NSC 85232; UN1230; CCRIS 2301; Alcohol,methyl; Pyro alcohol; AI3-00409; MetOH; RCRA waste no. U154; EPA Pesticide Chemical Code 053801; CHEBI:17790; NSC-85232; Y4S76JWI15; Methanol, anhydrous; MFCD00004595; Methyl alcohol (NF); NCGC00091172-01; Aqualine™ Solvent; Methanol-[17O]; DSSTox_CID_1731; Aqualine™ Titrant 5; DSSTox_RID_76297; DSSTox_GSID_21731; 170082-17-4; CH4O; Methanol, for HPLC, >=99.9%; Methanol, ACS reagent, >=99.8%; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; CAS-67-56-1; MOH; EINECS 200-659-6; UNII-Y4S76JWI15; Methylalcohol; methly alcohol; Primary alcohol; methanol-; Wood; Methanol cluster; Methanol NF; Nat. Methanol; a primary alcohol; Methanol LC-MS; Methanol, for HPLC; Methanol (Recovered); Methanol, ACS Grade; Methanol, HPLC grade; Methanol, LCMS grade; METHANOL [MI]; Hydroxymethylidyne radical; 3'-Hydroxystanozolol-D3; Methanol (Peptide Grade); Methanol, Histology Grade; bmse000294; Epitope ID:116865; METHANOL [USP-RS]; METHANOL [WHO-DD]; EC 200-659-6; Aqualine™ Solvent CM; Methanol Reagent Grade ACS; Methanol, or methyl alcohol; METHYL ALCOHOL [II]; Methanol, LR, >=99%; Methanol, SAJ special grade; Methanol, analytical standard; METHYL ALCOHOL [FCC]; WLN: Q1; Methanol HPLC Gradient Grade; Methanol, Environmental Grade; Aqualine™ Electrolyte A; CHEMBL14688; METHYL ALCOHOL [HSDB]; METHYL ALCOHOL [INCI]; ALCOHOL,METHYL [VANDF]; Methanol, anhydrous, 99.8%; Methanol, p.a., 99.8%; Methanol, p.a., 99.9%; Aqualine™ Electrolyte AG; Aqualine™ Electrolyte CG; METHANOL [EP MONOGRAPH]; METHYL ALCOHOL [MART.]; DTXSID2021731; Methanol, AR, >=99.5%; METHYL ALCOHOL [USP-RS]; CHEBI:15734; Methanol, NMR reference standard; Methanol, ultrapure, HPLC Grade; METHYL ALCOHOL (METHANOL); Methanol, 99.8%, ACS reagent; Methanol, anhydrous, >=99.5%; Methanol, low water for titration; Methanol, Absolute - Acetone free; Methanol, low benzene, HPLC grade; Methanol, HPLC gradient, 99.9%; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; NSC85232; Methanol, for HPLC, >=99.8%; Methanol, PRA grade, >=99.9%; Tox21_111094; Tox21_202523; Methanol, HPLC Plus, >=99.9%; AKOS000269045; Methanol, purification grade, 99.8%; UN 1230; Methanol, UHPLC, for mass spectrometry; ACETONE IMPURITY A [EP IMPURITY]; Methanol, >=99.8%, for chromatography; Methanol, SAJ first grade, >=99.5%; NCGC00260072-01; Methanol, JIS special grade, >=99.8%; Methanol, Laboratory Reagent, >=99.6%; Methanol, UV HPLC spectroscopic, 99.9%; Methanol, anhydrous, ZerO2(TM), 99.8%; Methanol, spectrophotometric grade, >=99%; FT-0623465; FT-0628297; FT-0628299; FT-0700908; FT-0700959; M0097; M0628; Methanol, ultrapure, Spectrophotometric Grade; C00132; D02309; Methanol, for HPLC, gradient grade, 99.93%; Methanol, suitable for determination of dioxins; Q14982; Methanol, for HPLC, gradient grade, >=99.9%; Methanol, glass distilled HRGC/HPLC trace grade; Methanol, low benzene, ACS reagent, = 99.8%; Methanol, low benzene, ACS reagent, >=99.8%; Methanol, ACS spectrophotometric grade, >=99.9%; Methanol HPLC, UV-IR min. 99.9% isocratic grade; Methanol, BioReagent, suitable for protein sequencing; Methanol, for HPLC, gradient grade, >=99.8% (GC); Q27115113; Methanol, Vetec(TM) reagent grade, anhydrous, >=99.8%; Moisture in methanol, 325 mg/kg, NIST(R) SRM(R) 8510; Moisture in methanol, 93 mg/kg, NIST(R) SRM(R) 8509; Methanol with 0.1% trifluoroacetic acid, tested for UHPLC-MS; Methanol, >=99.8%, suitable for absorption spectrum analysis; Methanol, semiconductor grade PURANAL(TM) (Honeywell 17824); Methanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.9%; Methanol, puriss. p.a., absolute, ACS reagent, >=99.8% (GC); Methanol, semiconductor grade VLSI PURANAL(TM) (Honeywell 17744); Methanol, suitable for protein sequencing, BioReagent, >=99.93%; Methyl alcohol, United States Pharmacopeia (USP) Reference Standard; Methanol, Pharmaceutical Secondary Standard; Certified Reference Material; Methanol, puriss., meets analytical specification of Ph Eur, >=99.7% (GC); (5beta,17beta)-17-Hydroxy-17-(methyl-d3)-2'H-androst-2-eno[3,2-c]pyrazol-5'(1'H)-one; Methanol, for HPLC, gradient grade, suitable as ACS-grade LC reagent, >=99.9%; Methanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8% (GC); Residual Solvent Class 2 - Methanol, United States Pharmacopeia (USP) Reference Standard; JandaJel(TM)-OH, 100-200 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 200-400 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked; JandaJel(TM)-OH, 50-100 mesh, extent of labeling: 1.0 mmol/g OH loading, 2 % cross-linked
CAS 67-56-1
PubChem CID 887
ChEMBL ID CHEMBL14688
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 32.042 ALogp: -0.5
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 2 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.445 MDCK Permeability: 0.00095830
Pgp-inhibitor: 0 Pgp-substrate: 0.086
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.801 Plasma Protein Binding (PPB): 5.21%
Volume Distribution (VD): 0.876 Fu: 89.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.131 CYP1A2-substrate: 0.678
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.766
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.351
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.445
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.158

ADMET: Excretion

Clearance (CL): 6.371 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.273 Carcinogencity: 0.625
Eye Corrosion: 0.827 Eye Irritation: 0.99
Respiratory Toxicity: 0.051
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000039 0.286 D00AMQ 0.286
ENC000009 0.222 D04CRL 0.222
ENC000045 0.200 D0R9BG 0.167
ENC000465 0.182 D09PUL 0.143
ENC000469 0.182 D0G4JI 0.143
ENC000288 0.167 D03IDU 0.143
ENC000057 0.167 D08QGD 0.133
ENC000058 0.167 D00ZOF 0.133
ENC000402 0.167 D0MA7C 0.125
ENC000147 0.167 D05KEZ 0.125
*Note: the compound similarity was calculated by RDKIT.