PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Suspenolic acid
PCNDIDS0177
Pubchem CID : 10774324
Molecular formula: C10H14O4

Molecular weight : 198.220

Canonical SMILES : CC(=O)OC1CCC(=CC(=O)O)CC1

Synonymes : Suspenolic acid

Structure
3D structure 2D structure
10774324
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H14O4
Molecular weight (g/mol) : 198.220
Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.600
Num. rotatable bonds : 3
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 50.650
Plasma TPSA : 63.600

Lipophilicity

Log Po/w (iLOGP) : 1.530
Log Po/w (XLOGP3) : 0.840
Log Po/w (WLOGP) : 1.500
Log Po/w (MLOGP) : 1.060
Log Po/w (SILICOS-IT) : 1.250
Consensus Log Po/w : 1.240

Water Solubility

Log S (ESOL) : -1.400
Solubility : 7.89E+00 mg/ml; 3.98E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.760
Solubility : 3.46E+00 mg/ml; 1.74E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.800
Solubility : 3.13E+01 mg/ml; 1.58E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.262
BBB permeant : -0.280
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 : 0.850

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic acids and derivatives
Class : Carboxylic acids and derivatives
Subclass : Dicarboxylic acids and derivatives
Parent Level 1 : Dicarboxylic acids and derivatives