Compound information
- Natural Products
- ZC2347665
- Molecular Formula
- C12H11ClN2S
- Molecular Weight
- 250.033147032 g/mol
- Structure
-
- IUPAC Name
- 4-(2-chlorophenyl)-N-cyclopropyl-thiazol-2-amine
- InChI
- InChI=1S/C12H11ClN2S/c13-10-4-2-1-3-9(10)11-7-16-12(15-11)14-8-5-6-8/h1-4,7-8H,5-6H2,(H,14,15)
- InChI Key
- VDCHLQIAXXJMHZ-UHFFFAOYSA-N
- SMILES
- Clc1ccccc1-c1csc(NC2CC2)n1
- Source
- ZINC000012797665
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 24.92 Å2 | LogP | 4.477 |
| LogS | -4.859 | LogD | 4.622 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.802 | Pgp substrate | 0.116 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.93 | Caco-2 | -4.556 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 94.583 |
| VD | 1.902 | Fu | 1.823 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.629 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.265 |
| CYP2C9 substrate | 0.721 | CYP2D6 inhibitor | 0.247 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.532 | CYP3A4 substrate | 0.709 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.059 | CL | 7.676 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.679 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.118 | Skin Sensitization | 0.75 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.156 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.965 | IGC50 | 3.933 |
| LC50FM | 5.349 | LC50DM | 4.561 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.845 | NR-AR-LBD | 0.417 |
| NR-AhR | 0.974 | NR-Aromatase | 0.234 |
| NR-ER | 0.838 | NR-ER-LBD | 0.582 |
| NR-PPAR-gamma | 0.843 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.824 |
| SR-MMP | 0.978 | SR-p53 | 0.764 |
Similar covalent drugs
No similar covalent drugs found for this compound.