Compound information
- Natural Products
- ZC1663497
- Molecular Formula
- C17H17N3O3
- Molecular Weight
- 311.126991404 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-4-nitro-phenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C17H17N3O3/c1-12-10-15(20(22)23)6-7-16(12)18-17(21)19-9-8-13-4-2-3-5-14(13)11-19/h2-7,10H,8-9,11H2,1H3,(H,18,21)
- InChI Key
- VUCFFBZPLIJRNI-UHFFFAOYSA-N
- SMILES
- Cc1cc([N+](=O)[O-])ccc1NC(=O)N1CCc2ccccc2C1
- Source
- ZINC000017032272
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 3.379 |
| LogS | -4.929 | LogD | 3.349 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.196 | Pgp substrate | 0.582 |
| HIA | 0.969 | F20 % | 0.937 |
| F30 % | 0.886 | Caco-2 | -4.649 |
| MDCK | -5.105 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 98.296 |
| VD | 1.692 | Fu | 1.617 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.612 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.703 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.891 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.458 | CL | 3.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.383 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.364 | Rat Oral Acute Toxicity | 0.257 |
| FDAMDD | 0.297 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.881 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.71 | IGC50 | 3.622 |
| LC50FM | 4.445 | LC50DM | 3.415 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.383 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.844 | NR-Aromatase | 0.106 |
| NR-ER | 0.637 | NR-ER-LBD | 0.547 |
| NR-PPAR-gamma | 0.404 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.159 |
| SR-MMP | 0.721 | SR-p53 | 0.647 |
Similar covalent drugs
No similar covalent drugs found for this compound.