Compound information
- Natural Products
- ZC3087963
- Molecular Formula
- C22H18ClNO3
- Molecular Weight
- 379.097521116 g/mol
- Structure
-
- IUPAC Name
- [4-(4-chlorobenzoyl)phenyl] N-methyl-N-(p-tolyl)carbamate
- InChI
- InChI=1S/C22H18ClNO3/c1-15-3-11-19(12-4-15)24(2)22(26)27-20-13-7-17(8-14-20)21(25)16-5-9-18(23)10-6-16/h3-14H,1-2H3
- InChI Key
- UFDPCTUTFINVQL-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N(C)C(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
- Source
- ZINC000001109319
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 5.122 |
| LogS | -6.171 | LogD | 3.598 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.205 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.615 | Caco-2 | -4.719 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 98.589 |
| VD | 1.105 | Fu | 2.448 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.544 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.537 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.612 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.879 | CYP2C9 inhibitor | 0.717 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.165 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.768 | CL | 1.38 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.744 | Hepatotoxicity | 0.707 |
| Mutagenicity | 0.287 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.235 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.97 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.872 | IGC50 | 5.489 |
| LC50FM | 5.248 | LC50DM | 5.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.628 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.63 | NR-Aromatase | 0.766 |
| NR-ER | 0.951 | NR-ER-LBD | 0.799 |
| NR-PPAR-gamma | 0.829 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.786 | SR-HSE | 0.354 |
| SR-MMP | 0.848 | SR-p53 | 0.785 |
Similar covalent drugs
No similar covalent drugs found for this compound.