Compound information
- Natural Products
- ZC2600193
- Molecular Formula
- C15H14INO2
- Molecular Weight
- 367.006926688 g/mol
- Structure
-
- IUPAC Name
- (4-iodophenyl) N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C15H14INO2/c1-11-3-7-13(8-4-11)17(2)15(18)19-14-9-5-12(16)6-10-14/h3-10H,1-2H3
- InChI Key
- WXDCELSVRIXHCE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc(I)cc2)cc1
- Source
- ZINC000000936203
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.54 Å2 | LogP | 4.531 |
| LogS | -5.139 | LogD | 3.423 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.934 | Pgp substrate | 0.159 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.951 | Caco-2 | -4.628 |
| MDCK | -4.43 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.333 | PPB | 97.854 |
| VD | 1.02 | Fu | 1.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.755 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.918 | CYP2C9 inhibitor | 0.844 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.156 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.87 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.576 | CL | 3.791 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.812 | Hepatotoxicity | 0.535 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.255 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.528 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.069 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.574 | IGC50 | 5.047 |
| LC50FM | 5.636 | LC50DM | 5.951 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.375 | NR-Aromatase | 0.294 |
| NR-ER | 0.83 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.7 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.232 |
| SR-MMP | 0.427 | SR-p53 | 0.746 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.