Phytochemical Database for Neurological Disease

Phytochemical Name : 6-Isopropyl-1,4-dimethylnaphthalene

Pubchem CID : 603340

Molecular formula: C15H18

Molecular weight : 198.300

Canonical SMILES : CC1=C2C=CC(=CC2=C(C=C1)C)C(C)C

Synonymes : 6-ISOPROPYL-1,4-DIMETHYLNAPHTHALENE

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18

Molecular weight (g/mol) : 198.300

Num. heavy atoms : 15

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.330

Num. rotatable bonds : 1

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 68.460

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 3.060

Log P_o/w (XLOGP3) : 5.500

Log P_o/w (WLOGP) : 4.580

Log P_o/w (MLOGP) : 5.620

Log P_o/w (SILICOS-IT) : 4.970

Consensus Log P_o/w : 4.750

Water Solubility

Log S (ESOL) : -4.960

Solubility : 2.17E-03 mg/ml; 1.09E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.260

Solubility : 1.09E-03 mg/ml; 5.51E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.670

Solubility : 4.20E-04 mg/ml; 2.12E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.351

BBB permeant : 0.527

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.154

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Parent Level 1 : Naphthalenes