3-(4-Tert-butylphenyl)propanal
Strength: |
medium |
Evidences: |
16539658
Jacquier V, Pick H, Vogel H. Characterization of an extended receptive ligand repertoire of the human olfactory receptor OR17-40 comprising structurally related compounds. J Neurochem. 2006 Apr;97(2):537-44. doi: 10.1111/j.1471-4159.2006.03771.x.
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25977809
Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.
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Common Name: |
3-(4-Tert-butylphenyl)propanal |
IUPAC Name: |
3-(4-tert-butylphenyl)propanal |
Molecular Formula: |
C13H18O |
SMILES: |
CC(C)(C)C1=CC=C(C=C1)CCC=O |
Inchi: |
1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3 |
Inchi Key: |
FZJUFJKVIYFBSY-UHFFFAOYSA-N |
Cas No: |
18127-01-0 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
Name |
Value |
Molecular Weight (g/mol) |
190.28 |
Mass (g/mol) |
190.136 |
Molar Refractivity |
60.49 |
Net Charge |
|
HBD |
|
HBA |
1 |
Rt Bonds |
4 |
Rings |
1 |
TPSA |
17.07 |
Hetero Atoms |
1 |
Heavy Atoms |
14 |
Aromatic Heavy Atoms |
6 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
300 |
Vapor Pressure (mmHg@25.00 °C) |
0.009 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.46 |
LogP |
3.116 |
iLOGP |
2.46 |
XLOGP3 |
3.29 |
WLOGP |
3.12 |
MLOGP |
3.25 |
ESOL Log S |
-3.15 |
ESOL Solubility (mg/ml) |
0.136 |
ESOL Solubility (mol/l) |
0.001 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-3.32 |
Ali Solubility (mg/ml) |
0.09 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-4.37 |
Silicos-IT Solubility (mg/ml) |
0.01 |
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) |
-5.12 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
1.16 |
CYP1A2 Inhibitor |
0 |
CYP2C19 Inhibitor |
0 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
1 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
2.196 |
Carcinogenicity (Binary) |
1 |
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 |