Compound information
- Natural Products
- ZC3104817
- Molecular Formula
- C20H15Cl2N3O3
- Molecular Weight
- 415.0490467 g/mol
- Structure
-
- IUPAC Name
- [4-[(4-chlorophenyl)carbamoylamino]phenyl] N-(4-chlorophenyl)carbamate
- InChI
- InChI=1S/C20H15Cl2N3O3/c21-13-1-5-15(6-2-13)23-19(26)24-16-9-11-18(12-10-16)28-20(27)25-17-7-3-14(22)4-8-17/h1-12H,(H,25,27)(H2,23,24,26)
- InChI Key
- PYUFXNRXLQZLNC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1
- Source
- ZINC000001233784
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.46 Å2 | LogP | 5.168 |
| LogS | -6.785 | LogD | 3.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.626 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.323 | Caco-2 | -4.648 |
| MDCK | -4.961 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 97.95 |
| VD | 0.83 | Fu | 2.547 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.615 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.392 | CYP2B6 substrate | 0.383 |
| CYP2C19 inhibitor | 0.755 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.96 | CYP2C9 inhibitor | 0.246 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.845 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.385 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.402 | CL | 4.614 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.212 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.652 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.594 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.258 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.419 | IGC50 | 5.463 |
| LC50FM | 5.081 | LC50DM | 6.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.964 | NR-Aromatase | 0.149 |
| NR-ER | 0.9 | NR-ER-LBD | 0.682 |
| NR-PPAR-gamma | 0.777 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.191 |
| SR-MMP | 0.976 | SR-p53 | 0.918 |
Similar covalent drugs
No similar covalent drugs found for this compound.