Compound information
- Natural Products
- ZC1007238
- Molecular Formula
- C19H22N6O2
- Molecular Weight
- 366.180423944 g/mol
- Structure
-
- IUPAC Name
- N-(1H-benzotriazol-5-yl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22N6O2/c1-27-16-4-2-3-14(11-16)13-24-7-9-25(10-8-24)19(26)20-15-5-6-17-18(12-15)22-23-21-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,26)(H,21,22,23)
- InChI Key
- BFFKWVUXKZZBHY-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc4[nH]nnc4c3)CC2)c1
- Source
- ZINC000299780934
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 86.38 Å2 | LogP | 2.207 |
| LogS | -3.589 | LogD | 2.735 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.505 | Pgp substrate | 0.924 |
| HIA | 0.703 | F20 % | 0.959 |
| F30 % | 0.515 | Caco-2 | -5.238 |
| MDCK | -5.419 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.703 | PPB | 80.825 |
| VD | 1.357 | Fu | 0.817 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.582 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.743 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.561 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.83 | CL | 9.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.346 | Hepatotoxicity | 0.659 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.436 |
| FDAMDD | 0.808 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.81 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 2.744 |
| LC50FM | -8.946 | LC50DM | -7.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.767 | NR-Aromatase | 0.027 |
| NR-ER | 0.437 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.567 | SR-HSE | 0.088 |
| SR-MMP | 0.018 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.