N-Acetyl-2,3-dihydro-1H-pyrrole
Common Name: |
N-Acetyl-2,3-dihydro-1H-pyrrole |
IUPAC Name: |
1-(2,3-dihydropyrrol-1-yl)ethanone |
Molecular Formula: |
C6H9NO |
SMILES: |
CC(=O)N1CCC=C1 |
Inchi: |
1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3 |
Inchi Key: |
CMFWLOPIOWBYCM-UHFFFAOYSA-N |
Cas No: |
23105-58-0 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
3 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
1 |
Name |
Value |
Molecular Weight (g/mol) |
111.14 |
Mass (g/mol) |
111.068 |
Molar Refractivity |
35.38 |
Net Charge |
|
HBD |
|
HBA |
1 |
Rt Bonds |
1 |
Rings |
1 |
TPSA |
20.31 |
Hetero Atoms |
2 |
Heavy Atoms |
8 |
Aromatic Heavy Atoms |
0 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
|
Vapor Pressure (mmHg@25.00 °C) |
|
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.50 |
LogP |
0.752 |
iLOGP |
1.66 |
XLOGP3 |
0.19 |
WLOGP |
0.37 |
MLOGP |
0.37 |
ESOL Log S |
-0.58 |
ESOL Solubility (mg/ml) |
29 |
ESOL Solubility (mol/l) |
0.261 |
ESOL Class: esol_class |
Very soluble |
Ali Log S |
-0.17 |
Ali Solubility (mg/ml) |
74.3 |
Ali Solubility (mol/l) |
0.67 |
Ali Class |
Very soluble |
Silicos-IT LogSw |
-0.13 |
Silicos-IT Solubility (mg/ml) |
82 |
Silicos-IT Solubility (mol/l) |
0.74 |
Silicos-IT Class |
Soluble |
Name |
Value |
GI Absorption |
High |
BBB Permeable |
0 |
PgP Substrate |
0 |
Log Kp (cm/s) |
-6.84 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
0.29 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.273 |
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 |