PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (Z,E)-
PCNDIDOT0558
Pubchem CID : 6453848
Molecular formula: C15H22O

Molecular weight : 218.330

Canonical SMILES : CC1=CCC(=C(C)C)C(=O)C=C(CCC1)C

Synonymes : Isogermacrone|5975-50-8|2,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (Z,E)-

Structure
3D structure 2D structure
6453848
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O
Molecular weight (g/mol) : 218.330
Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.530
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 70.880
Plasma TPSA : 17.070

Lipophilicity

Log Po/w (iLOGP) : 2.840
Log Po/w (XLOGP3) : 3.780
Log Po/w (WLOGP) : 4.360
Log Po/w (MLOGP) : 3.370
Log Po/w (SILICOS-IT) : 3.930
Consensus Log Po/w : 3.650

Water Solubility

Log S (ESOL) : -3.580
Solubility : 5.81E-02 mg/ml; 2.66E-04 mol/l
Class : Soluble
Log S (Ali) : -3.830
Solubility : 3.21E-02 mg/ml; 1.47E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.640
Solubility : 5.00E-02 mg/ml; 2.29E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.515
BBB permeant : 0.526
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) : -1.922

Druglikeness

Lipinski : 0
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 : Germacrane sesquiterpenoids