Phytochemical Database for Neurological Disease

Phytochemical Name : Dictamnol

Pubchem CID : 91746503

Molecular formula: C12H18O

Molecular weight : 178.270

Canonical SMILES : CC1(CCC2C1C=CCCC2=C)O

Synonymes : Dictamnol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O

Molecular weight (g/mol) : 178.270

Num. heavy atoms : 13

Num. arom. heavy atoms : 13

Fraction Csp3 : 0.150

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 63.710

Plasma TPSA : 52.580

Lipophilicity

Log P_o/w (iLOGP) : 2.430

Log P_o/w (XLOGP3) : 2.660

Log P_o/w (WLOGP) : 2.860

Log P_o/w (MLOGP) : 1.450

Log P_o/w (SILICOS-IT) : 3.350

Consensus Log P_o/w : 2.550

Water Solubility

Log S (ESOL) : -3.440

Solubility : 8.30E-02 mg/ml; 3.61E-04 mol/l

Class : Soluble

Log S (Ali) : -3.420

Solubility : 8.84E-02 mg/ml; 3.84E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.020

Solubility : 2.18E-03 mg/ml; 9.48E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.323

BBB permeant : 0.566

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) : -2.418

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