2-methylpiperidine
IUPAC name: 2-methylpiperidine
CAS Number: 109-05-7
Class: Heterocyclic
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
C[C@H]1CCCCN1
Physicochemical Properties
| Formula |
C6H13N |
| Molecular wieght(g/mol) |
99.17 |
| Num. of Heavy atoms |
7 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
35.56 |
| TPSA (square Angstrom) |
12.03 |
Lipophilicity
| iLOGP |
1.98 |
| XLOGP3 |
1.07 |
| WLOGP |
0.77 |
| MLOGP |
1.14 |
| Silicos-IT LOGP |
1.64 |
| Consensus LOGP |
1.32 |
Water Solubility
| ESOL |
|
| LogS |
-1.13 |
Solubility(mg/ml) |
7.37E+00 |
Solubility(mol/l) |
7.43E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.91 |
Solubility(mg/ml) |
1.21E+01 |
Solubility(mol/l) |
1.22E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.40 |
Solubility(mg/ml) |
3.98E+00 |
Solubility(mol/l) |
4.02E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.15 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.21 |
