Natural Product: ENC000396

NPs Basic Information

Download MOL File
Name
3-Methyl-1-pentanol
Molecular Formula C6H14O
IUPAC Name*
3-methylpentan-1-ol
SMILES
CCC(C)CCO
InChI
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey
IWTBVKIGCDZRPL-UHFFFAOYSA-N
Synonyms
3-METHYL-1-PENTANOL; 3-Methylpentan-1-ol; 589-35-5; 3-Methylpentanol; 2-Ethyl-4-butanol; 3-Ethyl-1-butanol; 1-Pentanol, 3-methyl-; FEMA No. 3762; N8W93SI0FS; (+/-)-3-methyl-1-pentanol; NSC-9466; 20281-83-8; UNII-N8W93SI0FS; NSC9466; 3-methyl pentanol; NSC 9466; EINECS 209-644-9; MFCD00002937; 3-methyl pentan-1-ol; 3-Methyl-pentan-1-ol; AI3-38563; SCHEMBL14990; 3-Methyl-1-pentanol, 99%; SCHEMBL8988208; CHEBI:87381; DTXSID20862248; 3-Methyl-(.+/-.)-1-Pentanol; (DL)-3-METHYLPENTYL ALCOHOL; LMFA05000111; 3-Methyl-1-pentanol, >=99%, FG; AKOS009156537; 3-METHYL-1-PENTANOL, 97%,; SB83830; 1-Pentanol, 3-methyl-, (.+/-.)-; BS-23125; DB-050838; CS-0204814; FT-0616038; FT-0639759; M0600; D91364; EN300-140256; A869318; Q3278324; 343268-11-1
CAS 589-35-5
PubChem CID 11508
ChEMBL ID NA
*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: 102.17 ALogp: 1.8
HBD: 1 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 7 QED Weighted: 0.577

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.143 MDCK Permeability: 0.00002810
Pgp-inhibitor: 0 Pgp-substrate: 0.063
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.981 Plasma Protein Binding (PPB): 33.81%
Volume Distribution (VD): 1.176 Fu: 60.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.382 CYP1A2-substrate: 0.771
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.649
CYP2C9-inhibitor: 0.03 CYP2C9-substrate: 0.358
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.134
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.203

ADMET: Excretion

Clearance (CL): 9.376 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.393 Carcinogencity: 0.254
Eye Corrosion: 0.984 Eye Irritation: 0.992
Respiratory Toxicity: 0.092
*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
ENC001474 0.571 D00AMQ 0.263
ENC000307 0.571 D0Y3KG 0.257
ENC000600 0.500 D0C1QZ 0.250
ENC001246 0.441 D0ZK8H 0.226
ENC000182 0.435 D08QME 0.217
ENC000311 0.424 D00WUF 0.211
ENC000768 0.419 D0EP8X 0.200
ENC000503 0.419 D0M1PQ 0.189
ENC000554 0.406 D02KBD 0.180
ENC001596 0.390 D0X2IE 0.179
*Note: the compound similarity was calculated by RDKIT.