Compound information
- Natural Products
- ZC1874359
- Molecular Formula
- C20H26N2O5
- Molecular Weight
- 374.184171932 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[3-(prop-2-enoylamino)benzoyl]oxypiperidine-1-carboxylate
- InChI
- InChI=1S/C20H26N2O5/c1-5-17(23)21-15-8-6-7-14(13-15)18(24)26-16-9-11-22(12-10-16)19(25)27-20(2,3)4/h5-8,13,16H,1,9-12H2,2-4H3,(H,21,23)
- InChI Key
- AHZHOYLZRLNZPD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)OC2CCN(C(=O)OC(C)(C)C)CC2)c1
- Source
- ZINC001120552425
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 3.508 |
| LogS | -4.588 | LogD | 3.605 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.653 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.104 |
| F30 % | 0.049 | Caco-2 | -4.453 |
| MDCK | -4.733 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.799 | PPB | 80.366 |
| VD | 1.227 | Fu | 1.0 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.83 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 0.967 | CYP2D6 inhibitor | 0.451 |
| CYP2D6 substrate | 0.425 | CYP2E1 substrate | 0.304 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 8.16 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.686 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.18 | Skin Sensitization | 0.647 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.312 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 3.642 |
| LC50FM | 4.202 | LC50DM | 4.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.292 | NR-Aromatase | 0.038 |
| NR-ER | 0.439 | NR-ER-LBD | 0.561 |
| NR-PPAR-gamma | 0.644 | SR-ARE | 0.852 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.452 |
| SR-MMP | 0.232 | SR-p53 | 0.559 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.