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Piperazine

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Piperazine
IUPAC Name: piperazine
Molecular Formula: C4H10N2
SMILES: C1CNCCN1
Inchi: 1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
Inchi Key: GLUUGHFHXGJENI-UHFFFAOYSA-N
Cas No: 110-85-0

Functional Group

Alkanes
N-Compounds

Drug Likeness

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

Cross References

PubChem: 4837
Zinc: ZINC5850277
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.14
Mass (g/mol) 86.084
Molar Refractivity 32.66
Net Charge 1
HBD 2
HBA 2
Rt Bonds 0
Rings 1
TPSA 24.06
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 106.00 to 109.00
Boiling Point (°C@760.00mm Hg) 146.00 to 149.00
Vapor Pressure (mmHg@25.00 °C) 4.049
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.821
iLOGP 1.30
XLOGP3 -1.50
WLOGP -1.58
MLOGP -0.57
ESOL Log S 0.57
ESOL Solubility (mg/ml) 321
ESOL Solubility (mol/l) 3.72
ESOL Class: esol_class Highly soluble
Ali Log S 1.50
Ali Solubility (mg/ml) 2720
Ali Solubility (mol/l) 31.6
Ali Class Highly soluble
Silicos-IT LogSw -0.99
Silicos-IT Solubility (mg/ml) 8.9
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.178
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.495
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 1