Phytochemical Database for Neurological Disease

Phytochemical Name : 3-(3-methylbut-2-enylidene)-1H-indol-2-one

Pubchem CID : 5249879

Molecular formula: C13H13NO

Molecular weight : 199.250

Canonical SMILES : CC(=CC=C1C2=CC=CC=C2NC1=O)C

Synonymes : 3-(3-methylbut-2-enylidene)-1H-indol-2-one|67987-50-2|DTXSID00413217

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H13NO

Molecular weight (g/mol) : 199.250

Num. heavy atoms : 15

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.150

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 65.610

Plasma TPSA : 29.100

Lipophilicity

Log P_o/w (iLOGP) : 2.380

Log P_o/w (XLOGP3) : 2.900

Log P_o/w (WLOGP) : 2.420

Log P_o/w (MLOGP) : 2.430

Log P_o/w (SILICOS-IT) : 3.040

Consensus Log P_o/w : 2.630

Water Solubility

Log S (ESOL) : -3.130

Solubility : 1.47E-01 mg/ml; 7.37E-04 mol/l

Class : Soluble

Log S (Ali) : -3.170

Solubility : 1.34E-01 mg/ml; 6.74E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.790

Solubility : 3.25E-02 mg/ml; 1.63E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.034

BBB permeant : 0.339

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.798

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Indolines

Parent Level 1 : Indolines