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Pyrrole-2-carboxaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Pyrrole-2-carboxaldehyde
IUPAC Name: 1H-pyrrole-2-carbaldehyde
Molecular Formula: C5H5NO
SMILES: C1=CNC(=C1)C=O
Inchi: 1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
Inchi Key: ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Cas No: 1003-29-8

Functional Group

Aldehydes
Pyrrole

Drug Likeness

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

Cross References

PubChem: 13854
Zinc: ZINC1069171
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 95.10
Mass (g/mol) 95.037
Molar Refractivity 26.18
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 32.86
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C) 46.5
Boiling Point (°C@760.00mm Hg) 216.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.121
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.827
iLOGP 0.96
XLOGP3 0.51
WLOGP 0.83
MLOGP -0.56
ESOL Log S -1.21
ESOL Solubility (mg/ml) 5.82
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -0.77
Ali Solubility (mg/ml) 16.1
Ali Solubility (mol/l) 0.17
Ali Class Very soluble
Silicos-IT LogSw -1.47
Silicos-IT Solubility (mg/ml) 3.24
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) -6.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.114
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.092
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