Carvone-5,6-oxide, cis-(-)-
| Common Name: |
Carvone-5,6-oxide, cis-(-)- |
| IUPAC Name: |
(1S,4R,6S)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one |
| Molecular Formula: |
C10H14O2 |
| SMILES: |
CC(=C)C1CC2C(O2)(C(=O)C1)C |
| Inchi: |
1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1 |
| Inchi Key: |
YGMNGQDLUQECTO-UJNFCWOMSA-N |
| Cas No: |
18383-49-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.22 |
| Mass (g/mol) |
166.099 |
| Molar Refractivity |
46.80 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
29.60 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
105.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.016 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
1.699 |
| iLOGP |
2.15 |
| XLOGP3 |
1.57 |
| WLOGP |
1.70 |
| MLOGP |
1.27 |
| ESOL Log S |
-1.79 |
| ESOL Solubility (mg/ml) |
2.67 |
| ESOL Solubility (mol/l) |
0.016 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.80 |
| Ali Solubility (mg/ml) |
2.62 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.91 |
| Silicos-IT Solubility (mg/ml) |
2.04 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.57 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.434 |
| 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 |
