Compound information
- Natural Products
- ZC2216208
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.173607248 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
- InChI
- InChI=1S/C21H24N2O4/c1-26-20(24)17-7-9-18(10-8-17)22-19-11-13-23(14-12-19)21(25)27-15-16-5-3-2-4-6-16/h2-10,19,22H,11-15H2,1H3
- InChI Key
- JAVSFFIDSZFRPQ-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000095495931
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.87 Å2 | LogP | 4.045 |
| LogS | -4.412 | LogD | 3.92 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.315 |
| HIA | 0.966 | F20 % | 0.938 |
| F30 % | 0.068 | Caco-2 | -4.607 |
| MDCK | -4.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 95.237 |
| VD | 2.13 | Fu | 0.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.054 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.934 |
| CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.299 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.214 |
| CYP3A4 inhibitor | 0.697 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 7.6 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.946 | Hepatotoxicity | 0.229 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.654 | Skin Sensitization | 0.35 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 4.302 |
| LC50FM | 3.085 | LC50DM | 1.92 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.542 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.707 | NR-Aromatase | 0.036 |
| NR-ER | 0.721 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.617 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.447 |
| SR-MMP | 0.077 | SR-p53 | 0.177 |
Similar covalent drugs
No similar covalent drugs found for this compound.