OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Acetyl-1-ethylpyrrole

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2-Acetyl-1-ethylpyrrole
IUPAC Name: 1-(1-ethylpyrrol-2-yl)ethanone
Molecular Formula: C8H11NO
SMILES: CCN1C=CC=C1C(=O)C
Inchi: 1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
Inchi Key: HQADRFRTIALOCB-UHFFFAOYSA-N
Cas No: 39741-41-8

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 61988
Zinc: ZINC1850460
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 137.18
Mass (g/mol) 137.084
Molar Refractivity 40.70
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 22.00
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 209.00 to 211.00
Vapor Pressure (mmHg@25.00 °C) 0.121
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.711
iLOGP 2.03
XLOGP3 0.98
WLOGP 1.71
MLOGP 0.51
ESOL Log S -1.55
ESOL Solubility (mg/ml) 3.9
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.03
Ali Solubility (mg/ml) 12.8
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 1.81
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.591
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.684
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