Phytochemical Database for Neurological Disease

Phytochemical Name : (4R)-3,3,6-Trimethyl-1,5-heptadien-4-ol

Pubchem CID : 10898915

Molecular formula: C10H18O

Molecular weight : 154.250

Canonical SMILES : CC(=CC(C(C)(C)C=C)O)C

Synonymes : (4R)-3,3,6-Trimethyl-1,5-heptadien-4-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H18O

Molecular weight (g/mol) : 154.250

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 3

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 50.140

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.620

Log P_o/w (XLOGP3) : 3.060

Log P_o/w (WLOGP) : 2.530

Log P_o/w (MLOGP) : 2.590

Log P_o/w (SILICOS-IT) : 2.180

Consensus Log P_o/w : 2.590

Water Solubility

Log S (ESOL) : -2.530

Solubility : 4.59E-01 mg/ml; 2.98E-03 mol/l

Class : Soluble

Log S (Ali) : -3.150

Solubility : 1.09E-01 mg/ml; 7.06E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.470

Solubility : 5.21E+00 mg/ml; 3.38E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.698

BBB permeant : 0.580

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) : -1.961

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols