PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 4,6,7-Trimethoxy-5-methylcoumarin
PCNDIDOT0819
Pubchem CID : 54025699
Molecular formula: C13H14O5

Molecular weight : 250.250

Canonical SMILES : CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC

Synonymes : 4,6,7-Trimethoxy-5-methylcoumarin|62615-63-8|4,6,7-Trimethoxy-5-methyl-2H-chromen-2-one|4,6,7-trimethoxy-5-methylchromen-2-one|AKOS022184652

Structure
3D structure 2D structure
54025699
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H14O5
Molecular weight (g/mol) : 250.250
Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.310
Num. rotatable bonds : 3
Num. H-bond acceptors : 5
Num. H-bond donors : 0
Molar Refractivity : 66.930
Plasma TPSA : 57.900

Lipophilicity

Log Po/w (iLOGP) : 2.720
Log Po/w (XLOGP3) : 1.910
Log Po/w (WLOGP) : 2.130
Log Po/w (MLOGP) : 1.040
Log Po/w (SILICOS-IT) : 2.950
Consensus Log Po/w : 2.150

Water Solubility

Log S (ESOL) : -2.810
Solubility : 3.89E-01 mg/ml; 1.56E-03 mol/l
Class : Soluble
Log S (Ali) : -2.750
Solubility : 4.46E-01 mg/ml; 1.78E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.390
Solubility : 1.03E-02 mg/ml; 4.10E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.339
BBB permeant : 0.220
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) : -2.526

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Coumarins and derivatives
Subclass :
Parent Level 1 : Coumarins and derivatives