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Piperitone

Odors

Receptor Interaction

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

General Information

Common Name: Piperitone
IUPAC Name: 3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Molecular Formula: C10H16O
SMILES: CC1=CC(=O)C(CC1)C(C)C
Inchi: 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
Inchi Key: YSTPAHQEHQSRJD-UHFFFAOYSA-N
Cas No: 58615-39-7

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 6987
Zinc: ZINC14589005
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 47.80
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.568
iLOGP 2.38
XLOGP3 2.85
WLOGP 2.57
MLOGP 2.20
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.467
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.15
Silicos-IT Solubility (mg/ml) 1.08
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.72
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.17
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