oxo-1-(1-pyrrolidinyl)-6-octadecanone
IUPAC name: 6-Hydroxy-1-(1-pyrrolidinyl)-1-octadecanone
CAS Number: 56666-42-3
Class: Ketone
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
CCCCCCCCCCCCC(CCCCC(=O)N1CCCC1)O
Physicochemical Properties
| Formula |
C22H43NO2 |
| Molecular wieght(g/mol) |
353.58 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.95 |
| Num. of Rotatable bonds |
17 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
113.93 |
| TPSA (square Angstrom) |
40.54 |
Lipophilicity
| iLOGP |
5.03 |
| XLOGP3 |
6.72 |
| WLOGP |
5.46 |
| MLOGP |
3.90 |
| Silicos-IT LOGP |
6.43 |
| Consensus LOGP |
5.51 |
Water Solubility
| ESOL |
|
| LogS |
-5.14 |
Solubility(mg/ml) |
2.54E-03 |
Solubility(mol/l) |
7.18E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.38 |
Solubility(mg/ml) |
1.49E-05 |
Solubility(mol/l) |
4.21E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.17 |
Solubility(mg/ml) |
2.42E-04 |
Solubility(mol/l) |
6.84E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.69 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| 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 |
3 |
| Synthetic Accessibility |
3.24 |
