Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)-
| Common Name: |
Butanal, 4-(octahydro-4,7-methano-5H-inden-5-ylidene)- |
| IUPAC Name: |
(4E)-4-(8-tricyclo[5.2.1.02,6]decanylidene)butanal |
| Molecular Formula: |
C14H20O |
| SMILES: |
C1CC2C(C1)C3CC2CC3=CCCC=O |
| Inchi: |
1S/C14H20O/c15-7-2-1-4-10-8-11-9-14(10)13-6-3-5-12(11)13/h4,7,11-14H,1-3,5-6,8-9H2/b10-4+ |
| Inchi Key: |
WFEISWUNAJPLRX-ONNFQVAWSA-N |
| Cas No: |
30168-23-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.31 |
| Mass (g/mol) |
204.151 |
| Molar Refractivity |
62.80 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
3 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
110.00 @ 3.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000441 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.79 |
| LogP |
3.348 |
| iLOGP |
2.68 |
| XLOGP3 |
2.83 |
| WLOGP |
3.35 |
| MLOGP |
3.30 |
| ESOL Log S |
-2.69 |
| ESOL Solubility (mg/ml) |
0.416 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.85 |
| Ali Solubility (mg/ml) |
0.29 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.52 |
| Silicos-IT Solubility (mg/ml) |
0.62 |
| 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) |
-5.54 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.913 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.168 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| 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 |
