Phytochemical Database for Neurological Disease

Phytochemical Name : Suaveolic acid

Pubchem CID : 76685109

Molecular formula: C20H32O3

Molecular weight : 320.500

Canonical SMILES : CC(C)C1CCC2=C(C1O)CCC3C2(CCCC3(C)C(=O)O)C

Synonymes : Suaveolic acid|51593-38-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H32O3

Molecular weight (g/mol) : 320.500

Num. heavy atoms : 23

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.850

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 93.850

Plasma TPSA : 57.530

Lipophilicity

Log P_o/w (iLOGP) : 2.970

Log P_o/w (XLOGP3) : 3.850

Log P_o/w (WLOGP) : 4.400

Log P_o/w (MLOGP) : 3.750

Log P_o/w (SILICOS-IT) : 3.660

Consensus Log P_o/w : 3.730

Water Solubility

Log S (ESOL) : -4.120

Solubility : 2.43E-02 mg/ml; 7.58E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.750

Solubility : 5.64E-03 mg/ml; 1.76E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.400

Solubility : 1.29E-01 mg/ml; 4.02E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.569

BBB permeant : -0.134

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.726

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Diterpenoids

Parent Level 1 : Diterpenoids