NPs Basic Information

Name
Isobutanol
Molecular Formula C4H10O
IUPAC Name*
2-methylpropan-1-ol
SMILES
CC(C)CO
InChI
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKey
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Synonyms
2-Methyl-1-propanol; Isobutanol; ISOBUTYL ALCOHOL; 2-Methylpropan-1-ol; 78-83-1; 1-Propanol, 2-methyl-; 1-Hydroxymethylpropane; Isopropylcarbinol; Iso-butyl alcohol; 2-Methylpropyl alcohol; i-Butyl alcohol; Isobutylalkohol; 2-Methylpropanol; Alcool isobutylique; 2-Methyl propanol; Fermentation butyl alcohol; i-Butanol; RCRA waste number U140; 2-Methylpropanol-1; FEMA No. 2179; Isopropyl carbitol; NSC 5708; Methyl-2 propanol-1; iso-C4H9OH; MFCD00004740; 2-methyl-1-propanyl alcohol; 56F9Z98TEM; CHEBI:46645; NSC-5708; Isobutylalkohol [Czech]; iso-butanol; FEMA Number 2179; Isobutyl alcohol (natural); Isopropyl carbinol; Alcool isobutylique [French]; HSDB 49; CCRIS 2300; EINECS 201-148-0; UN1212; RCRA waste no. U140; BRN 1730878; isobutylalcohol; UNII-56F9Z98TEM; iso butanol; Butanol-iso; AI3-01777; 2-methylpropanoI; iBuOH; 2-methyl-propanol; iso-BuOH; i-BuOH; 2-methyl-l-propanol; 2-methyl-n-propanol; Isobutanol ACS grade; Propanol, 2-methyl-; 2-methyl-propan-1-ol; Isobutanol, HPLC Grade; DSSTox_CID_1759; EC 201-148-0; DSSTox_RID_76310; Isobutanol, Isobutyl alcohol; DSSTox_GSID_21759; Isobutyl Alcohol Reagent ACS; 4-01-00-01588 (Beilstein Handbook Reference); BIDD:ER0628; Isobutanol or isobutyl alcohol; ISOBUTYL ALCOHOL [II]; ISOBUTYL ALCOHOL [MI]; 2-Methyl-1-propanol, 99%; ISOBUTYL ALCOHOL [FCC]; NATURAL ISOBUTYL ALCOHOL; CHEMBL269630; ISOBUTYL ALCOHOL [FHFI]; ISOBUTYL ALCOHOL [HSDB]; DTXSID0021759; WLN: Q1Y1&1; ISOBUTYL ALCOHOL [MART.]; NSC5708; 2-Methyl-1-propanol, 99.5%; Isobutyl Alcohol (Fragrance Grade); 2-Methyl-1-propanol, AR, 99%; ACT03408; Isobutanol, Spectrophotometric Grade; ZINC1687155; Tox21_201214; ISOBUTYL ALCOHOL (ISOBUTANOL); LMFA05000100; STL185664; 2-methyl-1-propanol(isobutyl alcohol); 2-Methyl-1-propanol, LR, >=99%; AKOS000118740; Isobutyl alcohol, >=99%, FCC, FG; UN 1212; 2-METHYL-1-PROPANOL [USP-RS]; CAS-78-83-1; NCGC00091851-01; NCGC00091851-02; NCGC00258766-01; 2-Methyl-1-propanol, analytical standard; 68989-27-5; 2-Methyl-1-propanol, anhydrous, 99.5%; 2-Methyl-1-propanol, for HPLC, 99.5%; Isobutyl alcohol, ACS reagent, >=99.0%; FT-0627343; I0094; EN300-19336; Isobutyl alcohol 5000 microg/mL in Methanol; 2-Methyl-1-propanol 10 microg/mL in Methanol; Isobutyl alcohol, natural, >=99%, FCC, FG; 2-Methyl-1-propanol, ACS reagent, >=99.0%; Q151797; 2-Methyl-1-propanol, p.a., ACS reagent, 99.0%; 2-Methyl-1-propanol, SAJ first grade, >=99.0%; J-509912; 2-Methyl-1-propanol, JIS special grade, >=99.0%; F0001-2058; 2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%; 2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic; Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]; 2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC); 2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC); 2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard; 2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC); 5OZ
CAS 78-83-1
PubChem CID 6560
ChEMBL ID CHEMBL269630
*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: 0.8
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.492

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.168 MDCK Permeability: 0.00016727
Pgp-inhibitor: 0 Pgp-substrate: 0.053
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 20.09%
Volume Distribution (VD): 1.069 Fu: 82.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.397 CYP1A2-substrate: 0.377
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.816
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.362
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.312
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 9.625 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.126 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.213 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.233 Carcinogencity: 0.097
Eye Corrosion: 0.891 Eye Irritation: 0.992
Respiratory Toxicity: 0.03
*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
ENC000600 0.529 D00AMQ 0.308
ENC000057 0.467 D00WUF 0.258
ENC000307 0.444 D0X2IE 0.238
ENC001474 0.444 D0C1QZ 0.217
ENC000351 0.400 D02UDJ 0.217
ENC000445 0.348 D09PUL 0.200
ENC000149 0.333 D0ZK8H 0.192
ENC000376 0.333 D08QGD 0.190
ENC001011 0.333 D00ZOF 0.190
ENC000016 0.333 D01JQJ 0.188
*Note: the compound similarity was calculated by RDKIT.