Compound information
- Natural Products
- ZC1511753
- Molecular Formula
- C16H20N4O2S
- Molecular Weight
- 332.13069688 g/mol
- Structure
-
- IUPAC Name
- N-[4-(p-tolyl)thiazol-2-yl]-5-ureido-pentanamide
- InChI
- InChI=1S/C16H20N4O2S/c1-11-5-7-12(8-6-11)13-10-23-16(19-13)20-14(21)4-2-3-9-18-15(17)22/h5-8,10H,2-4,9H2,1H3,(H3,17,18,22)(H,19,20,21)
- InChI Key
- ZRSFBXVKPGEOFB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)CCCCNC(N)=O)n2)cc1
- Source
- ZINC000032740653
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 97.11 Å2 | LogP | 2.889 |
| LogS | -3.33 | LogD | 3.208 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.066 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.362 | Caco-2 | -4.958 |
| MDCK | -5.088 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.25 | PPB | 91.125 |
| VD | 1.179 | Fu | 1.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.361 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.406 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.374 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.86 | CYP2E1 substrate | 0.649 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.194 | CL | 8.289 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.562 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.198 | Skin Sensitization | 0.811 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.033 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.343 | IGC50 | 3.579 |
| LC50FM | 4.545 | LC50DM | 1.343 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.639 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.76 | NR-Aromatase | 0.033 |
| NR-ER | 0.722 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.817 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.097 |
| SR-MMP | 0.881 | SR-p53 | 0.578 |
Similar covalent drugs
No similar covalent drugs found for this compound.