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

Piperazine adipate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Piperazine adipate
IUPAC Name: hexanedioic acid;piperazine
Molecular Formula: C6H10O4
SMILES: C1CNCCN1.C(CCC(=O)O)CC(=O)O
Inchi: 1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
Inchi Key: BVEGEKOBSPXUJS-UHFFFAOYSA-N
Cas No: 142-88-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 8905
Zinc: ZINC1530348
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.28
Mass (g/mol) 232.142
Molar Refractivity 67.16
Net Charge -2
HBD 4
HBA 6
Rt Bonds 5
Rings
TPSA 98.66
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 256-257
Boiling Point (°C@760.00mm Hg) 338.5
Vapor Pressure (mmHg@25.00 °C) 0.000018
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.716
iLOGP 1.67
XLOGP3 -5.34
WLOGP -0.87
MLOGP -0.48
ESOL Log S 2.41
ESOL Solubility (mg/ml) 60300
ESOL Solubility (mol/l) 259
ESOL Class: esol_class Highly soluble
Ali Log S 3.92
Ali Solubility (mg/ml) 1920000
Ali Solubility (mol/l) 8280
Ali Class Highly soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 138
Silicos-IT Solubility (mol/l) 0.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -11.51
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.325
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.838
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