PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (Z)-caryophyllene
PCNDIDOT0270
Pubchem CID : 6429301
Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1=CCCC(=C)C2CC(C2CC1)(C)C

Synonymes : (Z)-caryophyllene|(Z)-.beta.-caryophyllene|9-epicaryophyllene|9-epi-Caryophyllene|CHEBI:172932|CHEBI:192813|AKOS030492450

Structure
3D structure 2D structure
6429301
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24
Molecular weight (g/mol) : 204.350
Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.730
Num. rotatable bonds : 0
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 68.780
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 3.290
Log Po/w (XLOGP3) : 4.380
Log Po/w (WLOGP) : 4.730
Log Po/w (MLOGP) : 4.630
Log Po/w (SILICOS-IT) : 4.190
Consensus Log Po/w : 4.240

Water Solubility

Log S (ESOL) : -3.870
Solubility : 2.78E-02 mg/ml; 1.36E-04 mol/l
Class : Soluble
Log S (Ali) : -4.100
Solubility : 1.64E-02 mg/ml; 8.01E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.770
Solubility : 3.49E-02 mg/ml; 1.71E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.845
BBB permeant : 0.733
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.580

Druglikeness

Lipinski : 1
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Sesquiterpenoids
Parent Level 1 : Sesquiterpenoids