Phytochemical Database for Neurological Disease

Phytochemical Name : vitrofolal C

Pubchem CID : 10361525

Molecular formula: C21H18O6

Molecular weight : 366.400

Canonical SMILES : COC1=C(C=C2C(=C1)C(C3=C(C=C4C=CC(=C(C4=C23)OC)O)C=O)O)OC

Synonymes : vitrofolal C|CHEMBL515799

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H18O6

Molecular weight (g/mol) : 366.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.190

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 100.440

Plasma TPSA : 85.220

Lipophilicity

Log P_o/w (iLOGP) : 2.530

Log P_o/w (XLOGP3) : 2.710

Log P_o/w (WLOGP) : 3.120

Log P_o/w (MLOGP) : 1.120

Log P_o/w (SILICOS-IT) : 3.900

Consensus Log P_o/w : 2.680

Water Solubility

Log S (ESOL) : -3.990

Solubility : 3.72E-02 mg/ml; 1.02E-04 mol/l

Class : Soluble

Log S (Ali) : -4.150

Solubility : 2.58E-02 mg/ml; 7.03E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.760

Solubility : 6.32E-04 mg/ml; 1.73E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.311

BBB permeant : -0.663

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Fluorenes

Parent Level 1 : Fluorenes