Compound information
- Natural Products
- ZC1700791
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(4-aminoanilino)piperidine-1-carboxylate
- InChI
- InChI=1S/C19H23N3O2/c20-16-6-8-17(9-7-16)21-18-10-12-22(13-11-18)19(23)24-14-15-4-2-1-3-5-15/h1-9,18,21H,10-14,20H2
- InChI Key
- ZROORQAMRHZDGP-UHFFFAOYSA-N
- SMILES
- Nc1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000036075400
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.59 Å2 | LogP | 3.284 |
| LogS | -3.728 | LogD | 2.483 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.941 | Pgp substrate | 0.315 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.164 | Caco-2 | -4.591 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.087 | PPB | 84.881 |
| VD | 2.235 | Fu | 0.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.168 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.712 |
| CYP2C9 substrate | 0.248 | CYP2D6 inhibitor | 0.307 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.851 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.19 | CL | 7.123 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.396 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.918 | Rat Oral Acute Toxicity | 0.333 |
| FDAMDD | 0.456 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.587 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.222 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.635 | IGC50 | 3.595 |
| LC50FM | 2.172 | LC50DM | 1.257 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.643 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.93 | NR-Aromatase | 0.089 |
| NR-ER | 0.798 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.751 | SR-HSE | 0.671 |
| SR-MMP | 0.281 | SR-p53 | 0.459 |
Similar covalent drugs
No similar covalent drugs found for this compound.