Phytochemical Database for Neurological Disease

Phytochemical Name : Capillanol

Pubchem CID : 5315669

Molecular formula: C12H14O

Molecular weight : 174.240

Canonical SMILES : CC(CC#CCC1=CC=CC=C1)O

Synonymes : Capillanol|6-phenylhex-4-yn-2-ol|CHEBI:81335|57576-57-5|C17783|Q27155274

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H14O

Molecular weight (g/mol) : 174.240

Num. heavy atoms : 13

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.330

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 54.770

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.540

Log P_o/w (XLOGP3) : 2.620

Log P_o/w (WLOGP) : 2.080

Log P_o/w (MLOGP) : 2.970

Log P_o/w (SILICOS-IT) : 2.930

Consensus Log P_o/w : 2.630

Water Solubility

Log S (ESOL) : -2.780

Solubility : 2.89E-01 mg/ml; 1.66E-03 mol/l

Class : Soluble

Log S (Ali) : -2.690

Solubility : 3.52E-01 mg/ml; 2.02E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.150

Solubility : 1.24E-01 mg/ml; 7.14E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.324

BBB permeant : 0.580

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.714

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty alcohols

Parent Level 1 : Fatty alcohols