Compound information
- Natural Products
- ZC826873
- Molecular Formula
- C12H12N2O4S2
- Molecular Weight
- 312.023848864 g/mol
- Structure
-
- IUPAC Name
- (2-formyl-4-nitro-phenyl) morpholine-4-carbodithioate
- InChI
- InChI=1S/C12H12N2O4S2/c15-8-9-7-10(14(16)17)1-2-11(9)20-12(19)13-3-5-18-6-4-13/h1-2,7-8H,3-6H2
- InChI Key
- BWMYEOZNMQQQIR-UHFFFAOYSA-N
- SMILES
- O=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCOCC1
- Source
- ZINC000013574159
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.68 Å2 | LogP | 1.855 |
| LogS | -3.122 | LogD | 2.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.275 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.89 | Caco-2 | -4.574 |
| MDCK | -4.687 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 78.995 |
| VD | 0.612 | Fu | 0.915 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.661 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.575 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.183 |
| CYP2C9 substrate | 0.243 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.792 |
| CYP3A4 inhibitor | 0.207 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.342 | CL | 6.315 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.997 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.313 |
| FDAMDD | 0.348 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.885 | Eye Corrosion | 0.294 |
| Eye Irritation | 0.895 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.779 | IGC50 | 4.823 |
| LC50FM | 5.028 | LC50DM | 5.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.928 |
| NR-AhR | 0.469 | NR-Aromatase | 0.867 |
| NR-ER | 0.658 | NR-ER-LBD | 0.678 |
| NR-PPAR-gamma | 0.981 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.902 | SR-HSE | 0.941 |
| SR-MMP | 0.951 | SR-p53 | 0.852 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.