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Pomarose

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Pomarose
IUPAC Name: (2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
Molecular Formula: C11H18O
SMILES: CC=CC(=O)C(=C(C)C(C)C)C
Inchi: 1S/C11H18O/c1-6-7-11(12)10(5)9(4)8(2)3/h6-8H,1-5H3/b7-6+,10-9-
Inchi Key: QWRGOHMKGNCVAC-KQHSAVHASA-N
Cas No: 357650-26-1

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 11030204
Zinc: ZINC34574581
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.26
Mass (g/mol) 166.136
Molar Refractivity 54.24
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 236.15 
Vapor Pressure (mmHg@25.00 °C) 0.048
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 3.124
iLOGP 2.67
XLOGP3 3.35
WLOGP 3.12
MLOGP 2.78
ESOL Log S -2.78
ESOL Solubility (mg/ml) 0.274
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.39
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 1.72
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) -4.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.888
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.536
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