Compound information
- Natural Products
- ZC99650
- Molecular Formula
- C12H16N4O3S
- Molecular Weight
- 296.094311372 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-(carbamothioylhydrazono)methyl]-2-methoxy-phenyl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C12H16N4O3S/c1-16(2)12(17)19-9-5-4-8(6-10(9)18-3)7-14-15-11(13)20/h4-7H,1-3H3,(H3,13,15,20)/b14-7+
- InChI Key
- UNNHNPMTUNRFTK-VGOFMYFVSA-N
- SMILES
- COc1cc(/C=N/NC(N)=S)ccc1OC(=O)N(C)C
- Source
- ZINC000408976879
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.18 Å2 | LogP | 1.907 |
| LogS | -3.071 | LogD | 1.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.022 |
| HIA | 0.068 | F20 % | 0.001 |
| F30 % | 0.436 | Caco-2 | -5.046 |
| MDCK | -4.601 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 66.713 |
| VD | 0.86 | Fu | 0.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.678 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.025 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.68 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.826 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 6.976 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.999 |
| FDAMDD | 0.292 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.363 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.723 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 2.969 |
| LC50FM | 4.696 | LC50DM | 5.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.225 | NR-Aromatase | 0.042 |
| NR-ER | 0.225 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.287 |
| SR-MMP | 0.002 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.