4,4'-Diphenylmethane diisocyanate
| Common Name: |
4,4'-Diphenylmethane diisocyanate |
| IUPAC Name: |
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene |
| Molecular Formula: |
C15H10N2O2 |
| SMILES: |
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O |
| Inchi: |
1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2 |
| Inchi Key: |
UPMLOUAZCHDJJD-UHFFFAOYSA-N |
| Cas No: |
101-68-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
250.25 |
| Mass (g/mol) |
250.074 |
| Molar Refractivity |
71.46 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
58.86 |
| Hetero Atoms |
4 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
38 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.07 |
| LogP |
3.212 |
| iLOGP |
2.89 |
| XLOGP3 |
5.44 |
| WLOGP |
3.21 |
| MLOGP |
2.79 |
| ESOL Log S |
-5.02 |
| ESOL Solubility (mg/ml) |
0.002 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.43 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.31 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-3.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.756 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.955 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
