PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 6-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one
PCNDIDOT0970
Pubchem CID : 5321961
Molecular formula: C16H20O6

Molecular weight : 308.330

Canonical SMILES : CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O

Synonymes : Toddalolactone|483-90-9|MLS000728504|CHEMBL1504832|SCHEMBL16758627|HMS2228L14|HMS3357A11|AKOS015902134|NCGC00247519-01|SMR000445711|FT-0689358|A871923|6-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-1-benzopyran-2-one

Structure
3D structure 2D structure
5321961
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H20O6
Molecular weight (g/mol) : 308.330
Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.440
Num. rotatable bonds : 5
Num. H-bond acceptors : 6
Num. H-bond donors : 2
Molar Refractivity : 82.020
Plasma TPSA : 89.130

Lipophilicity

Log Po/w (iLOGP) : 2.850
Log Po/w (XLOGP3) : 1.430
Log Po/w (WLOGP) : 1.480
Log Po/w (MLOGP) : 0.730
Log Po/w (SILICOS-IT) : 2.730
Consensus Log Po/w : 1.840

Water Solubility

Log S (ESOL) : -2.660
Solubility : 6.76E-01 mg/ml; 2.19E-03 mol/l
Class : Soluble
Log S (Ali) : -2.910
Solubility : 3.82E-01 mg/ml; 1.24E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.980
Solubility : 3.24E-02 mg/ml; 1.05E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.081
BBB permeant : -0.555
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) : -2.887

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