Phytochemical Database for Neurological Disease

Phytochemical Name : 10(14)-Guaien-4-ol

Pubchem CID : 5320013

Molecular formula: C15H26O

Molecular weight : 222.370

Canonical SMILES : CC(C)C1CCC(=C)C2CCC(C2C1)(C)O

Synonymes : 10(14)-Guaien-4-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H26O

Molecular weight (g/mol) : 222.370

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 70.720

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.130

Log P_o/w (XLOGP3) : 3.580

Log P_o/w (WLOGP) : 3.780

Log P_o/w (MLOGP) : 3.670

Log P_o/w (SILICOS-IT) : 3.510

Consensus Log P_o/w : 3.530

Water Solubility

Log S (ESOL) : -3.410

Solubility : 8.69E-02 mg/ml; 3.91E-04 mol/l

Class : Soluble

Log S (Ali) : -3.690

Solubility : 4.53E-02 mg/ml; 2.04E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.980

Solubility : 2.32E-01 mg/ml; 1.04E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.138

BBB permeant : 0.589

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.003

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Guaianes