Phytochemical Database for Neurological Disease

Phytochemical Name : Cnidilide

Pubchem CID : 160710

Molecular formula: C12H18O2

Molecular weight : 194.270

Canonical SMILES : CCCCC1C2CCC=CC2C(=O)O1

Synonymes : Cnidilide|3674-03-1|CHEBI:80808|CHEMBL2252753|SCHEMBL11967660|DTXSID20190194|C16937|Q27149851|3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,7a-tetrahydro-, (3S-(3alpha,3abeta,7abeta))-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O2

Molecular weight (g/mol) : 194.270

Num. heavy atoms : 14

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 56.380

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.580

Log P_o/w (XLOGP3) : 3.190

Log P_o/w (WLOGP) : 2.680

Log P_o/w (MLOGP) : 2.650

Log P_o/w (SILICOS-IT) : 2.500

Consensus Log P_o/w : 2.720

Water Solubility

Log S (ESOL) : -2.860

Solubility : 2.71E-01 mg/ml; 1.39E-03 mol/l

Class : Soluble

Log S (Ali) : -3.410

Solubility : 7.49E-02 mg/ml; 3.86E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.170

Solubility : 1.30E+00 mg/ml; 6.71E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.751

BBB permeant : 0.598

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) : -2.262

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans