Compound information
- Natural Products
- ZC2896204
- Molecular Formula
- C22H21N3O3
- Molecular Weight
- 375.158291532 g/mol
- Structure
-
- IUPAC Name
- [4-[[methyl(phenyl)carbamoyl]amino]phenyl] N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C22H21N3O3/c1-24(18-9-5-3-6-10-18)21(26)23-17-13-15-20(16-14-17)28-22(27)25(2)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,23,26)
- InChI Key
- AGDCAAYEFMHYIR-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Nc1ccc(OC(=O)N(C)c2ccccc2)cc1)c1ccccc1
- Source
- ZINC000001121879
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.41 |
| LogS | -5.051 | LogD | 3.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.819 | Pgp substrate | 0.642 |
| HIA | 0.962 | F20 % | 0.975 |
| F30 % | 0.394 | Caco-2 | -4.893 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.186 | PPB | 89.045 |
| VD | 0.55 | Fu | 2.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.551 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.473 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.436 |
| CYP2D6 substrate | 0.867 | CYP2E1 substrate | 0.616 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.853 | CL | 3.769 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.712 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.813 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.444 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.459 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.719 | IGC50 | 4.611 |
| LC50FM | 5.797 | LC50DM | 3.01 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.578 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.914 | NR-Aromatase | 0.259 |
| NR-ER | 0.936 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.219 |
| SR-MMP | 0.872 | SR-p53 | 0.817 |
Similar covalent drugs
No similar covalent drugs found for this compound.