Phytochemical Database for Neurological Disease

Phytochemical Name : 1,6-(2-Oxoindoline-3,3-diyltrimethylene)-2-methyl-4(1H)-oxo-5,6-dihydronicotinic acid

Pubchem CID : 5318488

Molecular formula: C18H18N2O4

Molecular weight : 326.300

Canonical SMILES : CC1=C(C(=O)CC2N1C3(CCC2)C4=CC=CC=C4NC3=O)C(=O)O

Synonymes : 1,6-(2-Oxoindoline-3,3-diyltrimethylene)-2-methyl-4(1H)-oxo-5,6-dihydronicotinic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H18N2O4

Molecular weight (g/mol) : 326.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.390

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 93.770

Plasma TPSA : 86.710

Lipophilicity

Log P_o/w (iLOGP) : 1.720

Log P_o/w (XLOGP3) : 2.180

Log P_o/w (WLOGP) : 0.960

Log P_o/w (MLOGP) : 1.040

Log P_o/w (SILICOS-IT) : 1.560

Consensus Log P_o/w : 1.490

Water Solubility

Log S (ESOL) : -3.360

Solubility : 1.44E-01 mg/ml; 4.41E-04 mol/l

Class : Soluble

Log S (Ali) : -3.630

Solubility : 7.58E-02 mg/ml; 2.32E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.800

Solubility : 5.21E-02 mg/ml; 1.60E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.608

BBB permeant : -0.500

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives