3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-pentenyl)-
| Common Name: |
3-Cyclohexene-1-carboxaldehyde, 3-(4-methyl-3-pentenyl)- |
| IUPAC Name: |
3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde |
| Molecular Formula: |
C13H20O |
| SMILES: |
CC(=CCCC1=CCCC(C1)C=O)C |
| Inchi: |
1S/C13H20O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h5,7,10,13H,3-4,6,8-9H2,1-2H3 |
| Inchi Key: |
RKXHUEKKGCBVSR-UHFFFAOYSA-N |
| Cas No: |
52475-89-5 |
| 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 |
61.74 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
273.00 to 274.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.658 |
| iLOGP |
2.86 |
| XLOGP3 |
2.98 |
| WLOGP |
3.66 |
| MLOGP |
2.94 |
| ESOL Log S |
-2.65 |
| ESOL Solubility (mg/ml) |
0.435 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.00 |
| Ali Solubility (mg/ml) |
0.19 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.69 |
| Silicos-IT Solubility (mg/ml) |
0.39 |
| 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) |
-5.36 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.601 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.81 |
| 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 |
