Cyclohexanecarboxylic acid
| Common Name: |
Cyclohexanecarboxylic acid |
| IUPAC Name: |
cyclohexanecarboxylic acid |
| Molecular Formula: |
C7H12O2 |
| SMILES: |
C1CCC(CC1)C(=O)O |
| Inchi: |
1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) |
| Inchi Key: |
NZNMSOFKMUBTKW-UHFFFAOYSA-N |
| Cas No: |
98-89-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
128.17 |
| Mass (g/mol) |
128.084 |
| Molar Refractivity |
35.42 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
28.00 to 32.00 |
| Boiling Point (°C@760.00mm Hg) |
232.00 to 233.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.039 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
1.651 |
| iLOGP |
1.48 |
| XLOGP3 |
1.96 |
| WLOGP |
1.65 |
| MLOGP |
1.23 |
| ESOL Log S |
-1.80 |
| ESOL Solubility (mg/ml) |
2.02 |
| ESOL Solubility (mol/l) |
0.016 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.37 |
| Ali Solubility (mg/ml) |
0.55 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.65 |
| Silicos-IT Solubility (mg/ml) |
28.6 |
| Silicos-IT Solubility (mol/l) |
0.22 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.69 |
| Bioavailability Score |
0.85 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.751 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.525 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
