5(Or 6)-Methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde
| Common Name: |
5(Or 6)-Methyl-7(or 8)-(1-methylethyl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde |
| IUPAC Name: |
5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-4-ene-2-carbaldehyde |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC1=C2CC(C(C1)C(C2)C(C)C)C=O |
| Inchi: |
1S/C13H20O/c1-8(2)12-6-10-5-11(7-14)13(12)4-9(10)3/h7-8,11-13H,4-6H2,1-3H3 |
| Inchi Key: |
BNAYNPKNDLTBTJ-UHFFFAOYSA-N |
| Cas No: |
68259-31-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
192.30 |
| Mass (g/mol) |
192.151 |
| Molar Refractivity |
60.10 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
269.00 to 271.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.77 |
| LogP |
3.204 |
| iLOGP |
2.52 |
| XLOGP3 |
2.19 |
| WLOGP |
3.20 |
| MLOGP |
3.04 |
| ESOL Log S |
-2.28 |
| ESOL Solubility (mg/ml) |
1.01 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.18 |
| Ali Solubility (mg/ml) |
1.26 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.54 |
| Silicos-IT Solubility (mg/ml) |
0.56 |
| 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) |
-5.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.569 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.599 |
| 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 |
