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

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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:

*Note: the compound similarity was calculated by RDKIT.