Phytochemical Database for Neurological Disease

Phytochemical Name : 1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-

Pubchem CID : 590289

Molecular formula: C10H10O2

Molecular weight : 162.180

Canonical SMILES : CC1CC(=O)C2=C1C=CC=C2O

Synonymes : 1H-Inden-1-one, 2,3-dihydro-7-hydroxy-3-methyl-|2,3-Dihydro-7-hydroxy-3-methyl-1H-inden-1-one|40513-50-6|7-Hydroxy-3-methyl-1-indanone #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H10O2

Molecular weight (g/mol) : 162.180

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.300

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 46.320

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 1.890

Log P_o/w (XLOGP3) : 2.190

Log P_o/w (WLOGP) : 2.080

Log P_o/w (MLOGP) : 1.350

Log P_o/w (SILICOS-IT) : 2.310

Consensus Log P_o/w : 1.960

Water Solubility

Log S (ESOL) : -2.600

Solubility : 4.12E-01 mg/ml; 2.54E-03 mol/l

Class : Soluble

Log S (Ali) : -2.610

Solubility : 4.01E-01 mg/ml; 2.47E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.690

Solubility : 3.33E-01 mg/ml; 2.06E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.291

BBB permeant : 0.434

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) : -2.643

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Indanes

Subclass : Indanones

Parent Level 1 : Indanones