2,4,6-Trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
| Common Name: |
2,4,6-Trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde |
| IUPAC Name: |
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde |
| Molecular Formula: |
C15H28O2 |
| SMILES: |
CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C |
| Inchi: |
1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3 |
| Inchi Key: |
AEXLFXYEFLKADK-UHFFFAOYSA-N |
| Cas No: |
1335-66-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
240.38 |
| Mass (g/mol) |
304.24 |
| Molar Refractivity |
75.03 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
10 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-55 |
| Boiling Point (°C@760.00mm Hg) |
214 |
| Vapor Pressure (mmHg@25.00 °C) |
0.25 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.424 |
| iLOGP |
3.93 |
| XLOGP3 |
5.34 |
| WLOGP |
4.35 |
| MLOGP |
3.84 |
| ESOL Log S |
-4.03 |
| ESOL Solubility (mg/ml) |
0.022 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.64 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.10 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.97 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.696 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.717 |
| 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 |
