PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Nootkatene
PCNDIDN0075
Pubchem CID : 25200342
Molecular formula: C15H22

Molecular weight : 202.330

Canonical SMILES : CC1CC=CC2=CCC(CC12C)C(=C)C

Synonymes : nootkatene|5090-61-9

Structure
3D structure 2D structure
25200342
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22
Molecular weight (g/mol) : 202.330
Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.600
Num. rotatable bonds : 1
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 68.310
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 3.210
Log Po/w (XLOGP3) : 4.950
Log Po/w (WLOGP) : 4.500
Log Po/w (MLOGP) : 4.530
Log Po/w (SILICOS-IT) : 3.740
Consensus Log Po/w : 4.190

Water Solubility

Log S (ESOL) : -4.150
Solubility : 1.44E-02 mg/ml; 7.13E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.690
Solubility : 4.15E-03 mg/ml; 2.05E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.080
Solubility : 1.68E-01 mg/ml; 8.32E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.616
BBB permeant : 0.765
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) : -1.652

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 : Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids