(1R,4R,6S)-1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
| Common Name: |
(1R,4R,6S)-1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane |
| IUPAC Name: |
(1R,4R,6S)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane |
| Molecular Formula: |
C10H16O |
| SMILES: |
CC(=C)C1CCC2(C(C1)O2)C |
| Inchi: |
1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
| Inchi Key: |
CCEFMUBVSUDRLG-KXUCPTDWSA-N |
| Cas No: |
13837-75-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.23 |
| Mass (g/mol) |
152.12 |
| Molar Refractivity |
46.60 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
12.53 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.52 |
| iLOGP |
2.63 |
| XLOGP3 |
3.20 |
| WLOGP |
2.52 |
| MLOGP |
2.30 |
| ESOL Log S |
-2.73 |
| ESOL Solubility (mg/ml) |
0.281 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.13 |
| Ali Solubility (mg/ml) |
0.11 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.01 |
| Silicos-IT Solubility (mg/ml) |
1.48 |
| 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) |
-4.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.589 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.438 |
| 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 |
