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

1-Furfurylpyrrole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Furfurylpyrrole
IUPAC Name: 1-(furan-2-ylmethyl)pyrrole
Molecular Formula: C9H9NO
SMILES: C1=CN(C=C1)CC2=CC=CO2
Inchi: 1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
Inchi Key: BTBFUBUCCJKJOZ-UHFFFAOYSA-N
Cas No: 1438-94-4

Functional Group

Furan
Pyrrole

Drug Likeness

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

Cross References

PubChem: 15037
Zinc: ZINC409206 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 147.17
Mass (g/mol) 147.068
Molar Refractivity 42.45
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 18.07
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 77.00 to 79.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.024
Vapor Density (Air =1) >1
Fraction Csp3 0.11
LogP 2.129
iLOGP 2.18
XLOGP3 1.36
WLOGP 2.13
MLOGP 0.69
ESOL Log S -2.15
ESOL Solubility (mg/ml) 1.04
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.34
Ali Solubility (mg/ml) 6.7
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -2.90
Silicos-IT Solubility (mg/ml) 0.19
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.522
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.276
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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