Natural Product: ENC004479

NPs Basic Information

Download MOL File
Name
3-Decen-1-ol, (Z)-
Molecular Formula C10H20O
IUPAC Name*
(Z)-dec-3-en-1-ol
SMILES
CCCCCC/C=C\CCO
InChI
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3/b8-7-
InChIKey
MTIJDFJGPCJFKE-FPLPWBNLSA-N
Synonyms
10340-22-4; 3-Decen-1-ol, (Z)-; (Z)-3-Decenol; (Z)-dec-3-en-1-ol; 3-Decen-1-ol, (3Z)-; (3Z)-3-Decen-1-ol; cis-3-Decen-1-Ol; (Z)-3-decen-1-ol; 3-Dedecen-1-ol, (Z)-; 3Z-Decen-1-ol; A00BN8C8CC; UNII-A00BN8C8CC; cis-Slaterol; EINECS 233-734-7; SCHEMBL3498336; DTXSID00884463; (3Z)-DEC-3-EN-1-OL; LMFA05000139; ZINC59724843; Q27273442
CAS 10340-22-4
PubChem CID 5352846
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 156.26 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.44

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.559 MDCK Permeability: 0.00004350
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 85.96%
Volume Distribution (VD): 1.6 Fu: 18.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.822 CYP1A2-substrate: 0.858
CYP2C19-inhibitor: 0.216 CYP2C19-substrate: 0.239
CYP2C9-inhibitor: 0.141 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.625
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 8.366 Half-life (T1/2): 0.905

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.015 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.057 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.942 Carcinogencity: 0.337
Eye Corrosion: 0.952 Eye Irritation: 0.99
Respiratory Toxicity: 0.187
*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.