PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Feroxidin
PCNDIDF0016
Pubchem CID : 14729460
Molecular formula: C11H14O3

Molecular weight : 194.230

Canonical SMILES : CC1CC(CC2=C1C(=CC(=C2)O)O)O

Synonymes : Feroxidin|129622-85-1

Structure
3D structure 2D structure
14729460
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H14O3
Molecular weight (g/mol) : 194.230
Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.450
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 3
Molar Refractivity : 53.890
Plasma TPSA : 60.690

Lipophilicity

Log Po/w (iLOGP) : 1.330
Log Po/w (XLOGP3) : 1.570
Log Po/w (WLOGP) : 1.510
Log Po/w (MLOGP) : 1.120
Log Po/w (SILICOS-IT) : 1.470
Consensus Log Po/w : 1.400

Water Solubility

Log S (ESOL) : -2.350
Solubility : 8.67E-01 mg/ml; 4.46E-03 mol/l
Class : Soluble
Log S (Ali) : -2.450
Solubility : 6.81E-01 mg/ml; 3.51E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.710
Solubility : 3.78E+00 mg/ml; 1.95E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.738
BBB permeant : -0.370
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.740

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Tetralins
Subclass :
Parent Level 1 : Tetralins