NPs Basic Information

Name
1-Butanol
Molecular Formula C4H10O
IUPAC Name*
butan-1-ol
SMILES
CCCCO
InChI
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey
LRHPLDYGYMQRHN-UHFFFAOYSA-N
Synonyms
1-butanol; butanol; Butan-1-ol; n-butanol; Butyl alcohol; 71-36-3; n-butyl alcohol; 1-hydroxybutane; Propylcarbinol; Butyl hydroxide; Methylolpropane; Propylmethanol; Hemostyp; Butyric alcohol; n-Butan-1-ol; 1-Butyl alcohol; Butanolo; Propyl carbinol; Alcool butylique; Butylowy alkohol; BuOH; Butanolen; Normal primary butyl alcohol; RCRA waste number U031; CCS 203; n-BuOH; FEMA No. 2178; Butyric or normal primary butyl alcohol; n-Butylalkohol; butanol-1; n-Propyl carbinol; 35296-72-1; NSC 62782; Butyl alcohol (NF); Butyl alcohol [NF]; MFCD00002964; CHEMBL14245; 8PJ61P6TS3; CHEBI:28885; NSC-62782; NCGC00090961-02; Butanols; DSSTox_CID_1740; Butanol [French]; DSSTox_RID_76300; DSSTox_GSID_21740; Butanolen [Dutch]; Butanolo [Italian]; 1-Butanol, analytical standard; Butyl alcohol (natural); FEMA Number 2178; Alcohol, Butyl; Alcool butylique [French]; Butylowy alkohol [Polish]; 1 Butanol; 1-Butanol, ACS reagent, >=99.4%; CAS-71-36-3; 1BO; HSDB 48; Butanol, 1-; CCRIS 4321; EINECS 200-751-6; RCRA waste no. U031; UNII-WB09NY83YA; butaneol; butylalcohol; UNII-8PJ61P6TS3; butyl-alcohol; n-butylalcohol; normal butanol; 1-butylalcohol; AI3-00405; n-Butanolbutanolen; nBuOH; 1 -butanol; 1- butanol; 1-n-Butanol; 1-Butanol, anhydrous; ALCOHOL,BUTYL; N-Butyl Alcohol,(S); 1-Butanol, for HPLC; n-Butanol, HPLC grade; 1-Butanol, 99%; 1-Butanol, HPLC Grade; n-C4H9OH; bmse000447; 1-Butanol, 99.9%; EC 200-751-6; BUTYL ALCOHOL [II]; BUTYL ALCOHOL [FCC]; WB09NY83YA; BUTYL ALCOHOL [FHFI]; BUTYL ALCOHOL [HSDB]; WLN: Q4; 1-BUTANOL [USP-RS]; ALCOHOL,BUTYL [VANDF]; BIDD:ER0611; N-BUTYL ALCOHOL [MI]; Nat. Butanol (Butyl alcohol); Aqualine™ Standard 5.1; BUTYL ALCOHOL [MART.]; N-BUTYL ALCOHOL [INCI]; 1-Butanol, LR, >=99%; Aqualine™ Standard 10.1; DTXSID1021740; BDBM36173; Butyl Alcohol (Fragrance Grade); Butyl Alcohol Reagent Grade ACS; 1-Butanol, anhydrous, 99.8%; Butyl Alcohol (Industrial Grade); N-Butanol, ACS, 99.4+%; N-BUTYL ALCOHOL [WHO-DD]; 1-Butanol, AR, >=99.5%; 1-Butanol, for HPLC, 99.8%; Butyl alcohol, >=99.9%, FCC; NSC62782; ZINC1530354; Tox21_111046; Tox21_200741; LMFA05000109; STL264186; AKOS000249218; ZINC100492542; 1-Butanol 500 microg/mL in Methanol; 1-Butanol, for HPLC, >=99.7%; DB02145; Butyl alcohol, >=99.9%, FCC, FG; NCGC00090961-01; NCGC00090961-03; NCGC00258295-01; BP-30034; 1-Butanol, SAJ first grade, >=99.0%; 1-Butanol, for molecular biology, >=99%; 1-Butanol, JIS special grade, >=99.0%; 1-Butanol, p.a., ACS reagent, 99.4%; 1-Butanol, for HPLC, >=99.8% (GC); 1-Butanol, spectrophotometric grade, 99.5%; 1-Butanol, UV HPLC spectroscopic, 99.5%; B0228; B0704; B0944; FT-0607555; FT-0623296; FT-0774976; 1-Butanol, anhydrous, ZerO2(TM), 99.8%; EN300-19305; 1-Butanol, Ultrapure, Spectrophotometric Grade; Butyl alcohol, natural, >=99.5%, FCC, FG; C06142; D03200; Q16391; TRIBUTYL ACETYLCITRATE IMPURITY D [EP IMPURITY]; F0001-1830; 1-Butanol, puriss. p.a., ACS reagent, >=99.5% (GC); BDBC6468-886D-4F6C-8746-734F2B63E6CE; 1-Butanol, ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%; 1-Butanol, United States Pharmacopeia (USP) Reference Standard; 1-Butanol, Pharmaceutical Secondary Standard; Certified Reference Material; 1-Butanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
CAS 71-36-3
PubChem CID 263
ChEMBL ID CHEMBL14245
*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: 74.12 ALogp: 0.9
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.135 MDCK Permeability: 0.00003450
Pgp-inhibitor: 0 Pgp-substrate: 0.077
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.028
30% Bioavailability (F30%): 0.561

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 19.65%
Volume Distribution (VD): 0.945 Fu: 78.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.4 CYP1A2-substrate: 0.81
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.646
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.409
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.157
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.159

ADMET: Excretion

Clearance (CL): 8.945 Half-life (T1/2): 0.842

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.134 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.321 Carcinogencity: 0.278
Eye Corrosion: 0.983 Eye Irritation: 0.994
Respiratory Toxicity: 0.035
*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
ENC000139 0.706 D00AMQ 0.357
ENC000049 0.462 D0EP8X 0.348
ENC000355 0.450 D01QLH 0.296
ENC000317 0.414 D0C1QZ 0.250
ENC000256 0.391 D03CHT 0.235
ENC001899 0.370 D0HR8Z 0.233
ENC000220 0.370 D0Y3KG 0.219
ENC000315 0.360 D05KEZ 0.188
ENC000039 0.357 D02HXS 0.184
ENC000396 0.348 D03ZFN 0.179
*Note: the compound similarity was calculated by RDKIT.