Compound information
- Natural Products
- ZC2220943
- Molecular Formula
- C17H14N2O3S2
- Molecular Weight
- 358.044584308 g/mol
- Structure
-
- IUPAC Name
- (2-formyl-4-nitro-phenyl) 3,4-dihydro-1H-isoquinoline-2-carbodithioate
- InChI
- InChI=1S/C17H14N2O3S2/c20-11-14-9-15(19(21)22)5-6-16(14)24-17(23)18-8-7-12-3-1-2-4-13(12)10-18/h1-6,9,11H,7-8,10H2
- InChI Key
- XNYRXNZJUNCLKV-UHFFFAOYSA-N
- SMILES
- O=Cc1cc([N+](=O)[O-])ccc1SC(=S)N1CCc2ccccc2C1
- Source
- ZINC000013574170
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.45 Å2 | LogP | 3.871 |
| LogS | -5.523 | LogD | 4.021 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.027 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.28 | Caco-2 | -4.671 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.145 | PPB | 98.872 |
| VD | 2.224 | Fu | 1.864 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.882 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.959 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.378 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.843 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 6.803 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.633 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.245 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.502 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.049 | IGC50 | 5.597 |
| LC50FM | 6.169 | LC50DM | 5.959 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.922 |
| NR-AhR | 0.684 | NR-Aromatase | 0.908 |
| NR-ER | 0.784 | NR-ER-LBD | 0.748 |
| NR-PPAR-gamma | 0.988 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.913 | SR-HSE | 0.944 |
| SR-MMP | 0.966 | SR-p53 | 0.875 |
Similar covalent drugs
No similar covalent drugs found for this compound.