Octahydro-4,7-methano-1H-indenecarbaldehyde
| Common Name: |
Octahydro-4,7-methano-1H-indenecarbaldehyde |
| IUPAC Name: |
tricyclo[5.2.1.02,6]decane-3-carbaldehyde |
| Molecular Formula: |
C11H16O |
| SMILES: |
C1CC2CC1C3C2C(CC3)C=O |
| Inchi: |
1S/C11H16O/c12-6-9-3-4-10-7-1-2-8(5-7)11(9)10/h6-11H,1-5H2 |
| Inchi Key: |
USPJNXWHVJTDJW-UHFFFAOYSA-N |
| Cas No: |
30772-79-3 |
| 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 |
48.85 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
247.49 |
| Vapor Pressure (mmHg@25.00 °C) |
0.026 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.91 |
| LogP |
2.258 |
| iLOGP |
2.13 |
| XLOGP3 |
2.57 |
| WLOGP |
2.26 |
| MLOGP |
2.59 |
| ESOL Log S |
-2.41 |
| ESOL Solubility (mg/ml) |
0.637 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.58 |
| Ali Solubility (mg/ml) |
0.44 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.44 |
| Silicos-IT Solubility (mg/ml) |
6.02 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.678 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.14 |
| 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 |
