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(+)-Pinanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (+)-Pinanone
IUPAC Name: (1R,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Molecular Formula: C10H16O
SMILES: CC1C2CC(C2(C)C)CC1=O
Inchi: 1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
Inchi Key: MQPHVIPKLRXGDJ-GJMOJQLCSA-N
Cas No: 473-62-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 10329459
Zinc: ZINC13521389
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 45.90
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 3
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 212
Vapor Pressure (mmHg@25.00 °C) 0.177
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.258
iLOGP 2.18
XLOGP3 2.27
WLOGP 2.26
MLOGP 2.30
ESOL Log S -2.21
ESOL Solubility (mg/ml) 0.93
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.83
Ali Solubility (mol/l) 0.01
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) -5.62
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.836
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.868
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 1
OCT2 inhibitor 0