Compound information
- Natural Products
- ZC360093
- Molecular Formula
- C14H17N5OS
- Molecular Weight
- 303.115381164 g/mol
- Structure
-
- IUPAC Name
- [1-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-piperidyl]urea
- InChI
- InChI=1S/C14H17N5OS/c15-13(20)16-11-6-8-19(9-7-11)14-17-12(18-21-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H3,15,16,20)
- InChI Key
- UDFHYVMQFLXJHE-UHFFFAOYSA-N
- SMILES
- NC(=O)NC1CCN(c2nc(-c3ccccc3)ns2)CC1
- Source
- ZINC000126280015
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.14 Å2 | LogP | 2.672 |
| LogS | -3.335 | LogD | 2.681 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.247 | Pgp substrate | 0.127 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.962 | Caco-2 | -4.792 |
| MDCK | -5.209 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.444 | PPB | 89.794 |
| VD | 2.163 | Fu | 1.079 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.543 | CYP2C19 substrate | 0.536 |
| CYP2C8 substrate | 0.489 | CYP2C9 inhibitor | 0.253 |
| CYP2C9 substrate | 0.437 | CYP2D6 inhibitor | 0.222 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.886 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 6.691 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.117 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.47 | Rat Oral Acute Toxicity | 0.121 |
| FDAMDD | 0.193 | Skin Sensitization | 0.574 |
| Carcinogenicity | 0.154 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.953 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.024 | IGC50 | 3.113 |
| LC50FM | 3.796 | LC50DM | -1.772 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.166 | NR-Aromatase | 0.029 |
| NR-ER | 0.501 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.538 | SR-ARE | 0.613 |
| SR-ATAD5 | 0.581 | SR-HSE | 0.074 |
| SR-MMP | 0.022 | SR-p53 | 0.066 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.