Phytochemical Database for Neurological Disease

Phytochemical Name : D-(-)-QuinicAcid

Pubchem CID : 17751038

Molecular formula: C7H12O6

Molecular weight : 192.170

Canonical SMILES : C1C(C(C(CC1(C(=O)O)O)O)O)O

Synonymes : D-(-)-QuinicAcid|SCHEMBL39555|SCHEMBL12464756|SCHEMBL13577075|SCHEMBL14960616|A839299|(3R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H12O6

Molecular weight (g/mol) : 192.170

Num. heavy atoms : 13

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.580

Num. rotatable bonds : 1

Num. H-bond acceptors : 6

Num. H-bond donors : 5

Molar Refractivity : 91.960

Plasma TPSA : 19.030

Lipophilicity

Log P_o/w (iLOGP) : 3.000

Log P_o/w (XLOGP3) : 3.950

Log P_o/w (WLOGP) : 3.550

Log P_o/w (MLOGP) : 3.590

Log P_o/w (SILICOS-IT) : 3.830

Consensus Log P_o/w : 3.580

Water Solubility

Log S (ESOL) : -4.320

Solubility : 1.35E-02 mg/ml; 4.81E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.050

Solubility : 2.50E-02 mg/ml; 8.92E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.980

Solubility : 2.96E-03 mg/ml; 1.06E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 32.274

BBB permeant : -0.894

P-gp substrate : Yes

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) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Cyclic alcohols and derivatives