PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,3,4,7-Tetramethoxyphenanthrene
PCNDIDOT0485
Pubchem CID : 11437978
Molecular formula: C18H18O4

Molecular weight : 298.300

Canonical SMILES : COC1=CC2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC

Synonymes : 2,3,4,7-tetramethoxyphenanthrene|2,3,4,7-Tetramethoxy-phenanthrene|CHEMBL73252|SCHEMBL1976736|DTXSID90465927|AKOS015906019|97399-69-4

Structure
3D structure 2D structure
11437978
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H18O4
Molecular weight (g/mol) : 298.300
Num. heavy atoms : 22
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.220
Num. rotatable bonds : 4
Num. H-bond acceptors : 4
Num. H-bond donors : 0
Molar Refractivity : 87.420
Plasma TPSA : 36.920

Lipophilicity

Log Po/w (iLOGP) : 3.440
Log Po/w (XLOGP3) : 4.310
Log Po/w (WLOGP) : 4.030
Log Po/w (MLOGP) : 2.580
Log Po/w (SILICOS-IT) : 4.120
Consensus Log Po/w : 3.700

Water Solubility

Log S (ESOL) : -4.610
Solubility : 7.29E-03 mg/ml; 2.44E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.800
Solubility : 4.74E-03 mg/ml; 1.59E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.250
Solubility : 1.68E-04 mg/ml; 5.64E-07 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.468
BBB permeant : -0.278
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) : -2.569

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Phenanthrenes and derivatives
Subclass :
Parent Level 1 : Phenanthrenes and derivatives