Compound information
- Natural Products
- ZC1648686
- Molecular Formula
- C16H15N3O3
- Molecular Weight
- 297.11134134 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C16H15N3O3/c20-16(17-14-5-7-15(8-6-14)19(21)22)18-10-9-12-3-1-2-4-13(12)11-18/h1-8H,9-11H2,(H,17,20)
- InChI Key
- GOAJCPPVHZDVSW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1
- Source
- ZINC000004725422
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.137 |
| LogS | -4.882 | LogD | 3.249 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.195 | Pgp substrate | 0.605 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.889 | Caco-2 | -5.035 |
| MDCK | -4.966 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.092 | PPB | 94.913 |
| VD | 1.308 | Fu | 1.486 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.736 | CYP1A2 substrate | 0.851 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.56 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.723 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.842 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.45 | CL | 5.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.83 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.319 | Rat Oral Acute Toxicity | 0.241 |
| FDAMDD | 0.359 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.827 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.081 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.381 | IGC50 | 3.744 |
| LC50FM | 4.17 | LC50DM | 2.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.917 | NR-Aromatase | 0.136 |
| NR-ER | 0.736 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.399 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.178 |
| SR-MMP | 0.901 | SR-p53 | 0.722 |
Similar covalent drugs
No similar covalent drugs found for this compound.