Phytochemical Database for Neurological Disease

Phytochemical Name : Flavidin

Pubchem CID : 158594

Molecular formula: C15H12O3

Molecular weight : 240.250

Canonical SMILES : C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O

Synonymes : Flavidin|83924-98-5|5H-Phenanthro(4,5-bcd)pyran-2,7-diol, 9,10-dihydro-|C10258|2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol|9,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diol|AC1L4K89|SureCN12073006|CHEBI:5072|SCHEMBL12073006|DTXSID70232811|AKOS040761737|Q27106644

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H12O3

Molecular weight (g/mol) : 240.250

Num. heavy atoms : 18

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.200

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 68.280

Plasma TPSA : 49.690

Lipophilicity

Log P_o/w (iLOGP) : 1.850

Log P_o/w (XLOGP3) : 2.680

Log P_o/w (WLOGP) : 2.600

Log P_o/w (MLOGP) : 2.200

Log P_o/w (SILICOS-IT) : 3.480

Consensus Log P_o/w : 2.560

Water Solubility

Log S (ESOL) : -3.510

Solubility : 7.40E-02 mg/ml; 3.08E-04 mol/l

Class : Soluble

Log S (Ali) : -3.380

Solubility : 1.01E-01 mg/ml; 4.21E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.330

Solubility : 1.11E-02 mg/ml; 4.63E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.087

BBB permeant : 0.334

P-gp substrate : Yes

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) : -2.738

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Parent Level 1 : Phenanthrenes and derivatives