Bicyclo(3.1.1)hept-2-ene-2-propanal, 6,6-dimethyl-
| Common Name: |
Bicyclo(3.1.1)hept-2-ene-2-propanal, 6,6-dimethyl- |
| IUPAC Name: |
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propanal |
| Molecular Formula: |
C12H18O |
| SMILES: |
CC1(C2CC=C(C1C2)CCC=O)C |
| Inchi: |
1S/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3 |
| Inchi Key: |
DDFGFKGJBOILQZ-UHFFFAOYSA-N |
| Cas No: |
33885-51-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.27 |
| Mass (g/mol) |
178.136 |
| Molar Refractivity |
55.04 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
243.00 to 244.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.03 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.958 |
| iLOGP |
2.56 |
| XLOGP3 |
3.81 |
| WLOGP |
2.96 |
| MLOGP |
2.77 |
| ESOL Log S |
-3.15 |
| ESOL Solubility (mg/ml) |
0.127 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.86 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.63 |
| Silicos-IT Solubility (mg/ml) |
0.42 |
| 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) |
-4.68 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.871 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.066 |
| 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 |
