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

DL-Proline

Odors

No information available

Receptor Interaction

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

General Information

Common Name: DL-Proline
IUPAC Name: pyrrolidine-2-carboxylic acid
Molecular Formula: C5H9NO2
SMILES: C1CC(NC1)C(=O)O
Inchi: 1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
Inchi Key: ONIBWKKTOPOVIA-UHFFFAOYSA-N
Cas No: 609-36-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 614
Zinc: ZINC895071
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 115.13
Mass (g/mol) 115.063
Molar Refractivity 32.52
Net Charge
HBD 2
HBA 3
Rt Bonds 1
Rings 1
TPSA 49.33
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 205.00 
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP -0.177
iLOGP 0.84
XLOGP3 -2.50
WLOGP -0.56
MLOGP -2.59
ESOL Log S 1.09
ESOL Solubility (mg/ml) 1410
ESOL Solubility (mol/l) 12.2
ESOL Class: esol_class Highly soluble
Ali Log S 2.01
Ali Solubility (mg/ml) 11700
Ali Solubility (mol/l) 102
Ali Class Highly soluble
Silicos-IT LogSw -0.13
Silicos-IT Solubility (mg/ml) 85.7
Silicos-IT Solubility (mol/l) 0.75
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.78
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.506
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.306
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