PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)propan-1-one
PCNDIDOT0307
Pubchem CID : 101687716
Molecular formula: C12H16O4

Molecular weight : 224.250

Canonical SMILES : CCC(=O)C1=C(C(=C(C(=C1O)C)OC)C)O

Synonymes :

Structure
3D structure 2D structure
101687716
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H16O4
Molecular weight (g/mol) : 224.250
Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.420
Num. rotatable bonds : 3
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 61.910
Plasma TPSA : 66.760

Lipophilicity

Log Po/w (iLOGP) : 2.220
Log Po/w (XLOGP3) : 2.620
Log Po/w (WLOGP) : 2.320
Log Po/w (MLOGP) : 1.120
Log Po/w (SILICOS-IT) : 2.590
Consensus Log Po/w : 2.170

Water Solubility

Log S (ESOL) : -2.960
Solubility : 2.46E-01 mg/ml; 1.10E-03 mol/l
Class : Soluble
Log S (Ali) : -3.670
Solubility : 4.77E-02 mg/ml; 2.13E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.900
Solubility : 2.84E-01 mg/ml; 1.26E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.936
BBB permeant : -0.242
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) : -3.008

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic oxygen compounds
Class : Organooxygen compounds
Subclass : Carbonyl compounds
Parent Level 1 : Ketones