Phytochemical Database for Neurological Disease

Phytochemical Name : Acoric acid

Pubchem CID : 25750964

Molecular formula: C15H24O4

Molecular weight : 268.350

Canonical SMILES : CC1CCC(CC1=O)(C(C)CC(=O)O)C(=O)C(C)C

Synonymes : Acoric acid|2-L-Phenylalanine-8-L-lysine-Vasopressin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O4

Molecular weight (g/mol) : 268.350

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 5

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 74.020

Plasma TPSA : 71.440

Lipophilicity

Log P_o/w (iLOGP) : 1.780

Log P_o/w (XLOGP3) : 1.810

Log P_o/w (WLOGP) : 2.700

Log P_o/w (MLOGP) : 1.620

Log P_o/w (SILICOS-IT) : 3.020

Consensus Log P_o/w : 2.180

Water Solubility

Log S (ESOL) : -2.310

Solubility : 1.30E+00 mg/ml; 4.85E-03 mol/l

Class : Soluble

Log S (Ali) : -2.930

Solubility : 3.16E-01 mg/ml; 1.18E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.570

Solubility : 7.24E-01 mg/ml; 2.70E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.362

BBB permeant : -0.118

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) : -2.727

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Menthane monoterpenoids