NPs Basic Information

Name
Isoamyl alcohol
Molecular Formula C5H12O
IUPAC Name*
3-methylbutan-1-ol
SMILES
CC(C)CCO
InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey
PHTQWCKDNZKARW-UHFFFAOYSA-N
Synonyms
Isoamyl alcohol; 3-Methyl-1-butanol; Isopentyl alcohol; 3-Methylbutan-1-ol; 123-51-3; Isopentanol; 3-Methylbutanol; 1-Butanol, 3-methyl-; Isoamylol; Isobutylcarbinol; 2-Methyl-4-butanol; Iso-amylalkohol; Iso-amyl alcohol; Isobutyl carbinol; ISOAMYLALCOHOL; Alcool isoamylique; Fermentation amyl alcohol; Alcool amilico; Amylowy alkohol; Isoamyl alkohol; i-Amyl Alcohol; Primary isoamyl alcohol; 3-Metil-butanolo; isopentan-1-ol; Isoamyl alcohol (natural); MFCD00002934; FEMA No. 2057; isoamyl-alcohol; 3-Methyl-Butan-1-Ol; Isoamyl alcohol, primary; 3-methyl-Butanol; NSC 1029; Methyl-3-butan-1-ol; Butan-1-ol, 3-methyl; DEM9NIT1J4; Fuseloel; Huile de fusel; CHEBI:15837; 3-METHYL-BUTAN-(1)-OL; NSC-1029; NSC-7905; iso-pentanol; WLN: Q2Y1 & 1; FEMA Number 2057; Isoamyl alkohol [Czech]; Alcool amilico [Italian]; Amylowy alkohol [Polish]; Iso-amylalkohol [German]; 1-Hydroxy-3-Methylbutane; Alcool isoamylique [French]; 3-Metil-butanolo [Italian]; HSDB 605; 3-methylbutyl alcohol; EINECS 204-633-5; UNII-DEM9NIT1J4; iso-amylalcohol; isopentylalcohol; Isopentylalkohol; AI3-15288; CCRIS 8806; 3-methylbutanoI; 3-methyl butanol; 3-methyl 1-butanol; 3-methyl-1 butanol; 3-methylbutane-1-ol; Butanol, 3-methyl-; Isoamyl alcohol (primary and secondary); 6423-06-9; DSSTox_CID_5469; EC 204-633-5; DSSTox_RID_77799; DSSTox_GSID_25469; 3-Methyl-1-butanol, 98%; ISOAMYL ALCOHOL [FCC]; ISOAMYL ALCOHOL [FHFI]; ISOAMYL ALCOHOL [HSDB]; ISOAMYL ALCOHOL [INCI]; ISOPENTYL ALCOHOL [MI]; CHEMBL372396; QSPL 002; DTXSID3025469; Isoamyl alcohol, >=98%, FG; NSC1029; NSC7905; ZINC896830; Isoamyl alcohol (3-methyl butanol); 3-Methylbutanol, analytical standard; EINECS 229-179-5; Tox21_302359; LMFA05000108; STL282718; 3-Methyl-1-butanol A.C.S. Reagent; 3-Methyl-1-butanol, LR, >=98%; AKOS000118739; Magnesium bis(3-methylbutan-1-olate); NATURAL ISOAMYL ALCOHOL P & F; 3-METHYL-1-BUTANOL [USP-RS]; DB02296; 3-Methyl-1-butanol, p.a., 99.8%; Isoamyl alcohol, natural, >=98%, FG; 3-Methyl-1-butanol, analytical standard; NCGC00255329-01; 3-Methyl-1-butanol, anhydrous, >=99%; CAS-123-51-3; 3-Methyl-1-butanol, reagent grade, 98%; 3-Methyl-1-butanol, technical grade, 95%; ISOAMYL ALCOHOL ULTRA PURE GRADE 1L; FT-0616032; I0289; EN300-19333; 3-Methyl-1-butanol, ACS reagent, >=98.5%; 3-Methyl-1-butanol, biotech. grade, >=99%; 3-Methyl-1-butanol, ReagentPlus(R), >=99%; C07328; NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE; 3-Methyl-1-butanol, SAJ first grade, >=96.0%; Q223101; 3-Methyl-1-butanol, JIS special grade, >=98.0%; F0001-0367; Z104473558; 3-Methylbutanol, BioReagent, for molecular biology, >=98.5%; 3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC); 3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC); 3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard; 3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%
CAS 123-51-3
PubChem CID 31260
ChEMBL ID CHEMBL372396
*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: 88.15 ALogp: 1.2
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.1 MDCK Permeability: 0.00004650
Pgp-inhibitor: 0 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.979 Plasma Protein Binding (PPB): 23.94%
Volume Distribution (VD): 1.128 Fu: 68.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.424 CYP1A2-substrate: 0.441
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.804
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.65
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.212

ADMET: Excretion

Clearance (CL): 9.289 Half-life (T1/2): 0.802

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.064 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.238 Carcinogencity: 0.135
Eye Corrosion: 0.971 Eye Irritation: 0.994
Respiratory Toxicity: 0.033
*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
ENC000147 0.529 D0C1QZ 0.280
ENC000396 0.500 D00WUF 0.265
ENC000445 0.458 D00AMQ 0.235
ENC001474 0.364 D0R6BR 0.213
ENC000307 0.364 D0Y3KG 0.206
ENC000603 0.357 D0M1PQ 0.206
ENC000311 0.333 D0X2IE 0.200
ENC000351 0.333 D01OPV 0.188
ENC000503 0.323 D0EP8X 0.179
ENC000227 0.323 D0R1QE 0.170
*Note: the compound similarity was calculated by RDKIT.