N-Acetylindole
IUPAC name: 1-indol-1-ylethanone
CAS Number: 576-15-8
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CC(=O)n1ccc2c1cccc2
Physicochemical Properties
| Formula |
C10H9NO |
| Molecular wieght(g/mol) |
159.18 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.10 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
48.43 |
| TPSA (square Angstrom) |
22.00 |
Lipophilicity
| iLOGP |
1.90 |
| XLOGP3 |
2.60 |
| WLOGP |
2.30 |
| MLOGP |
1.99 |
| Silicos-IT LOGP |
1.80 |
| Consensus LOGP |
2.12 |
Water Solubility
| ESOL |
|
| LogS |
-2.95 |
Solubility(mg/ml) |
1.77E-01 |
Solubility(mol/l) |
1.11E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.71 |
Solubility(mg/ml) |
3.10E-01 |
Solubility(mol/l) |
1.94E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.78 |
Solubility(mg/ml) |
2.64E-01 |
Solubility(mol/l) |
1.66E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.43 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
1 |
| Synthetic Accessibility |
1.09 |
