Phytochemical Database for Neurological Disease

Phytochemical Name : Isotorachrysone

Pubchem CID : 10422011

Molecular formula: C14H14O4

Molecular weight : 246.260

Canonical SMILES : CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O

Synonymes : isotorachrysone|CHEMBL453756|SCHEMBL16226209|1-(1,6-dihydroxy-8-methoxy-3-methylnaphthalen-2-yl)ethanone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H14O4

Molecular weight (g/mol) : 246.260

Num. heavy atoms : 18

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.210

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 69.650

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 2.100

Log P_o/w (XLOGP3) : 3.030

Log P_o/w (WLOGP) : 2.770

Log P_o/w (MLOGP) : 1.450

Log P_o/w (SILICOS-IT) : 2.860

Consensus Log P_o/w : 2.440

Water Solubility

Log S (ESOL) : -3.550

Solubility : 6.86E-02 mg/ml; 2.79E-04 mol/l

Class : Soluble

Log S (Ali) : -4.100

Solubility : 1.97E-02 mg/ml; 7.99E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.780

Solubility : 4.09E-02 mg/ml; 1.66E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.119

BBB permeant : -0.069

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.771

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Subclass : Naphthols and derivatives

Parent Level 1 : Naphthols and derivatives