PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Commiferin
PCNDIDC0230
Pubchem CID : 91864439
Molecular formula: C15H20O3

Molecular weight : 248.320

Canonical SMILES : CC1=C2CC3C(=C)CC(CC3(CC2OC1=O)C)O

Synonymes : Commiferin|41PQ3F05Y5|UNII-41PQ3F05Y5|39007-92-6|Naphtho(2,3-b)furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-7-hydroxy-3,8a-dimethyl-5-methylene-|Q27258457

Structure
3D structure 2D structure
91864439
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O3
Molecular weight (g/mol) : 248.320
Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.670
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 69.120
Plasma TPSA : 46.530

Lipophilicity

Log Po/w (iLOGP) : 2.390
Log Po/w (XLOGP3) : 1.520
Log Po/w (WLOGP) : 2.360
Log Po/w (MLOGP) : 2.470
Log Po/w (SILICOS-IT) : 2.730
Consensus Log Po/w : 2.290

Water Solubility

Log S (ESOL) : -2.340
Solubility : 1.14E+00 mg/ml; 4.60E-03 mol/l
Class : Soluble
Log S (Ali) : -2.110
Solubility : 1.95E+00 mg/ml; 7.84E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.690
Solubility : 5.01E-01 mg/ml; 2.02E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.803
BBB permeant : 0.363
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.525

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Terpene lactones
Parent Level 1 : Sesquiterpene lactones