cyclohexanecarboxylic acid,2,2-dimethyl propyl ester
IUPAC name: propyl 2,2-dimethylcyclohexanecarboxylate
CAS Number: 1702971-40-1
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCOC(=O)C1CCCCC1(C)C
Physicochemical Properties
| Formula |
C12H22O2 |
| Molecular wieght(g/mol) |
198.30 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.92 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
58.71 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
3.05 |
| XLOGP3 |
3.92 |
| WLOGP |
3.16 |
| MLOGP |
2.76 |
| Silicos-IT LOGP |
3.05 |
| Consensus LOGP |
3.19 |
Water Solubility
| ESOL |
|
| LogS |
-3.28 |
Solubility(mg/ml) |
1.05E-01 |
Solubility(mol/l) |
5.31E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.17 |
Solubility(mg/ml) |
1.34E-02 |
Solubility(mol/l) |
6.74E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.97 |
Solubility(mg/ml) |
2.12E-01 |
Solubility(mol/l) |
1.07E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.73 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.60 |
