(1alpha,2alpha,5alpha)-6,6-Dimethylspiro(bicyclo(3.1.1)heptane-2,2'-oxirane)
| Common Name: |
(1alpha,2alpha,5alpha)-6,6-Dimethylspiro(bicyclo(3.1.1)heptane-2,2'-oxirane) |
| IUPAC Name: |
(1R,2R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane] |
| Molecular Formula: |
C10H8O2 |
| SMILES: |
CC1(C2CCC3(C1C2)CO3)C |
| Inchi: |
1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3/t7-,8+,10-/m0/s1 |
| Inchi Key: |
OUXAABAEPHHZPC-XKSSXDPKSA-N |
| Cas No: |
6931-54-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
160.17 |
| Mass (g/mol) |
152.12 |
| Molar Refractivity |
43.49 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
4 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
202.15 |
| Vapor Pressure (mmHg@25.00 °C) |
0.422 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
2.212 |
| iLOGP |
1.92 |
| XLOGP3 |
1.60 |
| WLOGP |
1.71 |
| MLOGP |
2.16 |
| ESOL Log S |
-2.21 |
| ESOL Solubility (mg/ml) |
0.985 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.76 |
| Ali Solubility (mg/ml) |
2.76 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.65 |
| Silicos-IT Solubility (mg/ml) |
0.35 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.14 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.807 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.708 |
| 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 |
