Bicyclo[3.1.1]hept-2-ene-2-acetaldehyde, 6,6-dimethyl-
| Common Name: |
Bicyclo[3.1.1]hept-2-ene-2-acetaldehyde, 6,6-dimethyl- |
| IUPAC Name: |
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)acetaldehyde |
| Molecular Formula: |
C11H16O |
| SMILES: |
CC1(C2CC=C(C1C2)CC=O)C |
| Inchi: |
1S/C11H16O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,6,9-10H,4-5,7H2,1-2H3 |
| Inchi Key: |
BLKPFVWYBFDTPX-UHFFFAOYSA-N |
| Cas No: |
30897-75-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
164.24 |
| Mass (g/mol) |
164.12 |
| Molar Refractivity |
50.23 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
210.00 to 211.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.178 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
2.568 |
| iLOGP |
2.18 |
| XLOGP3 |
3.50 |
| WLOGP |
2.57 |
| MLOGP |
2.49 |
| ESOL Log S |
-2.93 |
| ESOL Solubility (mg/ml) |
0.192 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.54 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.22 |
| Silicos-IT Solubility (mg/ml) |
1 |
| 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) |
-4.82 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.671 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.14 |
| 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 |
