Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(1,4-Dihydroxycyclohexyl)acetic acid

Pubchem CID : 54033324

Molecular formula: C8H14O4

Molecular weight : 174.190

Canonical SMILES : C1CC(CCC1O)(CC(=O)O)O

Synonymes : Rengynic acid|Epirengynic acid|2-(1,4-dihydroxycyclohexyl)acetic acid|517883-38-4|1310146-00-9|68592-24-5|2-(1,4-dihydroxycyclohexyl)aceticacid|AKOS026744757|AKOS032962303|AKOS032962735|EN300-181558|2-[(1R*,4R*)-1,4-dihydroxycyclohexyl]acetic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H14O4

Molecular weight (g/mol) : 174.190

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.880

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 3

Molar Refractivity : 42.590

Plasma TPSA : 77.760

Lipophilicity

Log P_o/w (iLOGP) : 0.450

Log P_o/w (XLOGP3) : 0.060

Log P_o/w (WLOGP) : 0.130

Log P_o/w (MLOGP) : -0.160

Log P_o/w (SILICOS-IT) : 0.250

Consensus Log P_o/w : 0.150

Water Solubility

Log S (ESOL) : -0.830

Solubility : 2.60E+01 mg/ml; 1.49E-01 mol/l

Class : Very soluble

Log S (Ali) : -1.250

Solubility : 9.88E+00 mg/ml; 5.67E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.070

Solubility : 2.05E+02 mg/ml; 1.17E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 60.561

BBB permeant : -0.665

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols