NPs Basic Information

Name
Caryophyllenyl alcohol
Molecular Formula C15H26O
IUPAC Name*
(3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol
SMILES
CC1CCC(/C(=C\CC2C1CC2(C)C)/C)O
InChI
InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5-
InChIKey
QYGTVPFTIUUDSL-WZUFQYTHSA-N
Synonyms
Caryophyllenyl alcohol; Caryophyllen alcohol; Q67879803; 4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol #; (Z)-4,8,11,11-Tetramethylbicyclo[7.2.0]undec-3-en-5-ol
CAS NA
PubChem CID 91704770
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 222.37 ALogp: 3.7
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.6

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.599 MDCK Permeability: 0.00002150
Pgp-inhibitor: 0.002 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.823
30% Bioavailability (F30%): 0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.936 Plasma Protein Binding (PPB): 91.06%
Volume Distribution (VD): 1.148 Fu: 6.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.147 CYP1A2-substrate: 0.695
CYP2C19-inhibitor: 0.124 CYP2C19-substrate: 0.906
CYP2C9-inhibitor: 0.258 CYP2C9-substrate: 0.87
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.871
CYP3A4-inhibitor: 0.05 CYP3A4-substrate: 0.394

ADMET: Excretion

Clearance (CL): 11.831 Half-life (T1/2): 0.234

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.159
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.245
Skin Sensitization: 0.679 Carcinogencity: 0.04
Eye Corrosion: 0.014 Eye Irritation: 0.123
Respiratory Toxicity: 0.59
*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.