Phytochemical Database for Neurological Disease

Phytochemical Name : 2,4,7-Trimethoxy-9,10-dihydrophenanthrene

Pubchem CID : 15693459

Molecular formula: C17H18O3

Molecular weight : 270.320

Canonical SMILES : COC1=CC2=C(C=C1)C3=C(CC2)C=C(C=C3OC)OC

Synonymes : SCHEMBL1978237|2,4,7-trimethoxy-9,10-dihydrophenanthrene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H18O3

Molecular weight (g/mol) : 270.320

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.290

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 79.170

Plasma TPSA : 27.690

Lipophilicity

Log P_o/w (iLOGP) : 3.320

Log P_o/w (XLOGP3) : 3.760

Log P_o/w (WLOGP) : 3.480

Log P_o/w (MLOGP) : 2.690

Log P_o/w (SILICOS-IT) : 4.240

Consensus Log P_o/w : 3.500

Water Solubility

Log S (ESOL) : -4.130

Solubility : 2.00E-02 mg/ml; 7.40E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.030

Solubility : 2.50E-02 mg/ml; 9.24E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.850

Solubility : 3.83E-04 mg/ml; 1.42E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.871

BBB permeant : 0.371

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) : -2.436

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes