Phytochemical Database for Neurological Disease

Phytochemical Name : (2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol

Pubchem CID : 10012964

Molecular formula: C13H10O2

Molecular weight : 198.220

Canonical SMILES : C1=COC(=C1)C=CC#CC#CC=CCO

Synonymes : 61642-89-5|(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol|Atractylodinol|DTXSID50434134|AKOS006281600|C17856

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H10O2

Molecular weight (g/mol) : 198.220

Num. heavy atoms : 15

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.080

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 59.460

Plasma TPSA : 33.370

Lipophilicity

Log P_o/w (iLOGP) : 2.880

Log P_o/w (XLOGP3) : 2.210

Log P_o/w (WLOGP) : 1.900

Log P_o/w (MLOGP) : 1.720

Log P_o/w (SILICOS-IT) : 2.920

Consensus Log P_o/w : 2.320

Water Solubility

Log S (ESOL) : -2.580

Solubility : 5.26E-01 mg/ml; 2.66E-03 mol/l

Class : Soluble

Log S (Ali) : -2.550

Solubility : 5.65E-01 mg/ml; 2.85E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.790

Solubility : 3.21E+00 mg/ml; 1.62E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.018

BBB permeant : 0.235

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) : -1.829

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