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trans-Rose oxide

Odors

Receptor Interaction

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

General Information

Common Name: trans-Rose oxide
IUPAC Name: (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane
Molecular Formula: C7H14O2
SMILES: CC1CCOC(C1)C=C(C)C
Inchi: 1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
Inchi Key: CZCBTSFUTPZVKJ-ZJUUUORDSA-N
Cas No: 5258--11-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 7093102
Zinc: ZINC4082316
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.18
Mass (g/mol) 154.136
Molar Refractivity 37.05
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 196.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.551
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.768
iLOGP 2.36
XLOGP3 1.88
WLOGP 1.60
MLOGP 1.63
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.52
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.15
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 3.65
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.635
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.137
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