3,4-Dihydroxybenzaldehyde
| Common Name: |
3,4-Dihydroxybenzaldehyde |
| IUPAC Name: |
3,4-dihydroxybenzaldehyde |
| Molecular Formula: |
C7H6O3 |
| SMILES: |
C1=CC(=C(C=C1C=O)O)O |
| Inchi: |
1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H |
| Inchi Key: |
IBGBGRVKPALMCQ-UHFFFAOYSA-N |
| Cas No: |
139-85-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
138.12 |
| Mass (g/mol) |
138.032 |
| Molar Refractivity |
35.88 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
57.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
154.00 to 155.00 |
| Boiling Point (°C@760.00mm Hg) |
323 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00011 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
0.91 |
| iLOGP |
0.79 |
| XLOGP3 |
1.09 |
| WLOGP |
0.91 |
| MLOGP |
0.18 |
| ESOL Log S |
-1.76 |
| ESOL Solubility (mg/ml) |
2.39 |
| ESOL Solubility (mol/l) |
0.017 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.89 |
| Ali Solubility (mg/ml) |
1.78 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.17 |
| Silicos-IT Solubility (mg/ml) |
9.4 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.679 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.69 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
