Compound information
- Natural Products
- ZC3062817
- Molecular Formula
- C16H11ClN2O2S
- Molecular Weight
- 330.022976272 g/mol
- Structure
-
- IUPAC Name
- phenyl N-[4-(2-chlorophenyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C16H11ClN2O2S/c17-13-9-5-4-8-12(13)14-10-22-15(18-14)19-16(20)21-11-6-2-1-3-7-11/h1-10H,(H,18,19,20)
- InChI Key
- UHZPWIHKUOGDDM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)Oc1ccccc1
- Source
- ZINC000000151157
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.738 |
| LogS | -5.152 | LogD | 4.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.85 | Pgp substrate | 0.002 |
| HIA | 0.958 | F20 % | 0.995 |
| F30 % | 0.704 | Caco-2 | -4.401 |
| MDCK | -4.488 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 98.328 |
| VD | 0.549 | Fu | 1.91 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.93 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.871 |
| CYP2C9 substrate | 0.15 | CYP2D6 inhibitor | 0.196 |
| CYP2D6 substrate | 0.694 | CYP2E1 substrate | 0.582 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 5.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.128 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.202 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.686 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.833 | IGC50 | 4.067 |
| LC50FM | 6.078 | LC50DM | 6.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.829 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.983 | NR-Aromatase | 0.231 |
| NR-ER | 0.935 | NR-ER-LBD | 0.634 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.689 |
| SR-MMP | 0.971 | SR-p53 | 0.85 |
Similar covalent drugs
No similar covalent drugs found for this compound.