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2-Acetyl-1-methylpyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Acetyl-1-methylpyrrole
IUPAC Name: 1-(1-methylpyrrol-2-yl)ethanone
Molecular Formula: C7H9NO
SMILES: CC(=O)C1=CC=CN1C
Inchi: 1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
Inchi Key: NZFLWVDXYUGFAV-UHFFFAOYSA-N
Cas No: 932-16-1

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 61240
Zinc: ZINC1561741
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.15
Mass (g/mol) 123.068
Molar Refractivity 35.89
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 22.00
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 200.00 to 202.00
Vapor Pressure (mmHg@25.00 °C) 0.292
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.228
iLOGP 1.79
XLOGP3 0.68
WLOGP 1.23
MLOGP 0.17
ESOL Log S -1.38
ESOL Solubility (mg/ml) 5.17
ESOL Solubility (mol/l) 0.042
ESOL Class: esol_class Very soluble
Ali Log S -0.72
Ali Solubility (mg/ml) 23.5
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 4.27
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.618
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.577
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