Compound information
- Natural Products
- ZC809135
- Molecular Formula
- C14H14N4O
- Molecular Weight
- 254.116761068 g/mol
- Structure
-
- IUPAC Name
- N-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C14H14N4O/c19-14(16-13-6-3-8-15-17-13)18-9-7-11-4-1-2-5-12(11)10-18/h1-6,8H,7,9-10H2,(H,16,17,19)
- InChI Key
- XBKATPSRSYAUMQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnn1)N1CCc2ccccc2C1
- Source
- ZINC000089861137
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 1.491 |
| LogS | -2.876 | LogD | 1.799 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.023 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.783 | Caco-2 | -4.709 |
| MDCK | -5.134 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.695 | PPB | 56.763 |
| VD | 0.772 | Fu | 0.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.688 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.188 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 5.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.191 | Hepatotoxicity | 0.847 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.077 |
| FDAMDD | 0.182 | Skin Sensitization | 0.677 |
| Carcinogenicity | 0.326 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.663 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.251 | IGC50 | 2.429 |
| LC50FM | 2.146 | LC50DM | 0.337 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.857 | NR-Aromatase | 0.067 |
| NR-ER | 0.58 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.285 | SR-ARE | 0.554 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.1 |
| SR-MMP | 0.075 | SR-p53 | 0.081 |
Similar covalent drugs
No similar covalent drugs found for this compound.