Compound information
- Natural Products
- ZC2038760
- Molecular Formula
- C13H14N2S
- Molecular Weight
- 230.087769448 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropyl-4-(p-tolyl)thiazol-2-amine
- InChI
- InChI=1S/C13H14N2S/c1-9-2-4-10(5-3-9)12-8-16-13(15-12)14-11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,14,15)
- InChI Key
- KJQNZQYEQHJKSV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC3CC3)n2)cc1
- Source
- ZINC000012766465
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 24.92 Å2 | LogP | 4.508 |
| LogS | -4.533 | LogD | 4.825 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.459 | Pgp substrate | 0.19 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.913 | Caco-2 | -4.503 |
| MDCK | -4.723 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.522 | PPB | 92.154 |
| VD | 1.595 | Fu | 1.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.597 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.878 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.582 |
| CYP2C9 substrate | 0.85 | CYP2D6 inhibitor | 0.119 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.176 |
| CYP3A4 inhibitor | 0.204 | CYP3A4 substrate | 0.37 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.05 | CL | 8.199 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.514 | Hepatotoxicity | 0.616 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.316 |
| FDAMDD | 0.122 | Skin Sensitization | 0.933 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.309 | Respiratory Toxicity | 0.702 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.728 | IGC50 | 4.129 |
| LC50FM | 5.105 | LC50DM | 4.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.782 | NR-AR-LBD | 0.402 |
| NR-AhR | 0.971 | NR-Aromatase | 0.119 |
| NR-ER | 0.838 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.848 | SR-ARE | 0.73 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.757 |
| SR-MMP | 0.97 | SR-p53 | 0.666 |
Similar covalent drugs
No similar covalent drugs found for this compound.