Compound information
- Natural Products
- ZC3075088
- Molecular Formula
- C21H16ClNO3
- Molecular Weight
- 365.081871052 g/mol
- Structure
-
- IUPAC Name
- [4-(4-chlorobenzoyl)phenyl] N-methyl-N-phenyl-carbamate
- InChI
- InChI=1S/C21H16ClNO3/c1-23(18-5-3-2-4-6-18)21(25)26-19-13-9-16(10-14-19)20(24)15-7-11-17(22)12-8-15/h2-14H,1H3
- InChI Key
- YEBPSJDMXKXFGG-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
- Source
- ZINC000001131408
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 4.676 |
| LogS | -5.776 | LogD | 3.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.718 | Pgp substrate | 0.023 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.451 | Caco-2 | -4.686 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 98.624 |
| VD | 0.941 | Fu | 2.347 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.511 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 0.95 | CYP2D6 inhibitor | 0.053 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 1.193 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.613 | Hepatotoxicity | 0.724 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.235 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.056 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.95 | IGC50 | 5.217 |
| LC50FM | 5.713 | LC50DM | 5.737 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.66 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.612 | NR-Aromatase | 0.599 |
| NR-ER | 0.952 | NR-ER-LBD | 0.77 |
| NR-PPAR-gamma | 0.793 | SR-ARE | 0.808 |
| SR-ATAD5 | 0.765 | SR-HSE | 0.412 |
| SR-MMP | 0.842 | SR-p53 | 0.74 |
Similar covalent drugs
No similar covalent drugs found for this compound.