Compound information
- Natural Products
- ZC2106767
- Molecular Formula
- C18H22N4O
- Molecular Weight
- 310.179361324 g/mol
- Structure
-
- IUPAC Name
- (3aS,7aR)-N-(1-phenylpyrazol-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
- InChI
- InChI=1S/C18H22N4O/c23-18(21-11-14-6-4-5-7-15(14)12-21)20-16-10-19-22(13-16)17-8-2-1-3-9-17/h1-3,8-10,13-15H,4-7,11-12H2,(H,20,23)/t14-,15+
- InChI Key
- WZQFDOXGSXSYRN-GASCZTMLSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N1C[C@H]2CCCC[C@H]2C1
- Source
- ZINC000078613561
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 3.849 |
| LogS | -3.834 | LogD | 3.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.027 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.926 | Caco-2 | -4.925 |
| MDCK | -5.417 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.07 | PPB | 93.136 |
| VD | 1.439 | Fu | 1.348 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.802 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.21 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.308 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.255 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.548 | CL | 7.981 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.946 | Hepatotoxicity | 0.821 |
| Mutagenicity | 0.125 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.641 | Skin Sensitization | 0.863 |
| Carcinogenicity | 0.14 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.382 | Respiratory Toxicity | 0.29 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 3.156 |
| LC50FM | -1.903 | LC50DM | -4.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.748 | NR-Aromatase | 0.628 |
| NR-ER | 0.76 | NR-ER-LBD | 0.483 |
| NR-PPAR-gamma | 0.401 | SR-ARE | 0.225 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.47 |
| SR-MMP | 0.861 | SR-p53 | 0.594 |
Similar covalent drugs
No similar covalent drugs found for this compound.