N-Acetyl-2,3-dihydro-1H-pyrrole

Odors

Receptor Interaction

No receptors available

General Information

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

Functional Group

N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10909522
Zinc: ZINC13480247
OdoRactor: View
TGSC: View

Physicochemical properties

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

Pharmacokinetic profile

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