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Putrescine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Putrescine
IUPAC Name: butane-1,4-diamine
Molecular Formula: C4H12N2
SMILES: C(CCN)CN
Inchi: 1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Inchi Key: KIDHWZJUCRJVML-UHFFFAOYSA-N
Cas No: 110-60-1

Functional Group

Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1045
Zinc: ZINC5828633 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 88.1
Molar Refractivity 26.76
Net Charge 2
HBD 2
HBA 2
Rt Bonds 3
Rings
TPSA 52.04
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 27.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.316
iLOGP 1.21
XLOGP3 -0.70
WLOGP -0.32
MLOGP -0.18
ESOL Log S 0.25
ESOL Solubility (mg/ml) 158
ESOL Solubility (mol/l) 1.79
ESOL Class: esol_class Highly soluble
Ali Log S 0.08
Ali Solubility (mg/ml) 107
Ali Solubility (mol/l) 1.21
Ali Class Highly soluble
Silicos-IT LogSw -0.68
Silicos-IT Solubility (mg/ml) 18.4
Silicos-IT Solubility (mol/l) 0.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.82
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.04
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