Phytochemical Database for Neurological Disease

Phytochemical Name : Yomogi alcohol

Pubchem CID : 5315406

Molecular formula: C10H18O

Molecular weight : 154.250

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

Synonymes : Yomogi alcohol|26127-98-0|3,3,6-Trimethyl-1,4-heptadien-6-ol|(E)-2,5,5-Trimethylhepta-3,6-dien-2-ol|EINECS 247-474-7|yomogialkohol|SCHEMBL1064900|DTXSID901317396|30458-12-9|(3E)-2,5,5-trimethyl-hepta-3,6-dien-2-ol|(3E)-2,5,5-Trimethyl-3,6-heptadien-2-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 : 50.180

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.540

Log P_o/w (XLOGP3) : 2.590

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 : 2.480

Water Solubility

Log S (ESOL) : -2.230

Solubility : 9.08E-01 mg/ml; 5.89E-03 mol/l

Class : Soluble

Log S (Ali) : -2.660

Solubility : 3.35E-01 mg/ml; 2.17E-03 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) : 93.937

BBB permeant : 0.593

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) : -1.952

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Tertiary alcohols