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

cadaverine

Odors

Receptor Interaction

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

General Information

Common Name: cadaverine
IUPAC Name: pentane-1,5-diamine
Molecular Formula: C5H14N2
SMILES: C(CCN)CCN
Inchi: 1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Inchi Key: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Cas No: 462-94-2

Functional Group

Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 273
Zinc: ZINC1529253
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.18
Mass (g/mol) 102.116
Molar Refractivity 31.56
Net Charge 2
HBD 2
HBA 2
Rt Bonds 4
Rings
TPSA 52.04
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 9
Boiling Point (°C@760.00mm Hg) 179.00 
Vapor Pressure (mmHg@25.00 °C) 0.961
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.074
iLOGP 1.39
XLOGP3 -0.58
WLOGP 0.07
MLOGP 0.23
ESOL Log S 0.16
ESOL Solubility (mg/ml) 146
ESOL Solubility (mol/l) 1.43
ESOL Class: esol_class Highly soluble
Ali Log S -0.04
Ali Solubility (mg/ml) 92.7
Ali Solubility (mol/l) 0.91
Ali Class Very soluble
Silicos-IT LogSw -1.11
Silicos-IT Solubility (mg/ml) 7.93
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.784
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.301
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