(3R)-7-Hydroxy-3,7-dimethyloctanal
| Common Name: |
(3R)-7-Hydroxy-3,7-dimethyloctanal |
| IUPAC Name: |
(3R)-7-hydroxy-3,7-dimethyloctanal |
| Molecular Formula: |
C8H12O2 |
| SMILES: |
CC(CCCC(C)(C)O)CC=O |
| Inchi: |
1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m1/s1 |
| Inchi Key: |
WPFVBOQKRVRMJB-SECBINFHSA-N |
| Cas No: |
34212-48-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.18 |
| Mass (g/mol) |
172.146 |
| Molar Refractivity |
40.91 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
251.00 to 252.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
2.153 |
| iLOGP |
2.52 |
| XLOGP3 |
1.95 |
| WLOGP |
1.68 |
| MLOGP |
1.76 |
| ESOL Log S |
-1.67 |
| ESOL Solubility (mg/ml) |
2.97 |
| ESOL Solubility (mol/l) |
0.021 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.13 |
| Ali Solubility (mg/ml) |
1.05 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.90 |
| Silicos-IT Solubility (mg/ml) |
17.6 |
| Silicos-IT Solubility (mol/l) |
0.13 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.77 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.78 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.21 |
| 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 |
