Compound information
- Natural Products
- ZC696440
- Molecular Formula
- C20H25N3O4
- Molecular Weight
- 371.18450628 g/mol
- Structure
-
- IUPAC Name
- benzyl 3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]azetidine-1-carboxylate
- InChI
- InChI=1S/C20H25N3O4/c1-2-18(24)22-10-8-16(9-11-22)19(25)21-17-12-23(13-17)20(26)27-14-15-6-4-3-5-7-15/h2-7,16-17H,1,8-14H2,(H,21,25)
- InChI Key
- ASDNOMSWKQKQEB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)NC2CN(C(=O)OCc3ccccc3)C2)CC1
- Source
- ZINC001875365810
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.95 Å2 | LogP | 1.554 |
| LogS | -3.303 | LogD | 1.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.293 | Pgp substrate | 0.977 |
| HIA | 0.914 | F20 % | 0.819 |
| F30 % | 0.0 | Caco-2 | -4.562 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 78.3 |
| VD | 1.103 | Fu | 0.945 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.47 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.546 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.781 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.569 | CYP2E1 substrate | 0.283 |
| CYP3A4 inhibitor | 0.554 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.442 | CL | 2.866 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.428 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.475 |
| FDAMDD | 0.668 | Skin Sensitization | 0.8 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.167 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.378 | IGC50 | 2.612 |
| LC50FM | -3.217 | LC50DM | 1.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.003 | NR-Aromatase | 0.017 |
| NR-ER | 0.256 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.794 |
| SR-ATAD5 | 0.486 | SR-HSE | 0.623 |
| SR-MMP | 0.008 | SR-p53 | 0.132 |
Similar covalent drugs
No similar covalent drugs found for this compound.