Compound information
- Natural Products
- ZC2323411
- Molecular Formula
- C22H26N2O4
- Molecular Weight
- 382.189257312 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[[4-(methoxymethyl)phenyl]carbamoyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C22H26N2O4/c1-27-15-18-7-9-20(10-8-18)23-21(25)19-11-13-24(14-12-19)22(26)28-16-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,25)
- InChI Key
- MLBFWGNIXNIIFT-UHFFFAOYSA-N
- SMILES
- COCc1ccc(NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000252492403
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.87 Å2 | LogP | 3.19 |
| LogS | -4.568 | LogD | 3.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.089 |
| HIA | 0.971 | F20 % | 0.995 |
| F30 % | 0.765 | Caco-2 | -4.551 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 75.282 |
| VD | 0.906 | Fu | 1.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.849 | CYP2C9 inhibitor | 0.905 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.419 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.248 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.169 | CL | 5.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.249 | Hepatotoxicity | 0.558 |
| Mutagenicity | 0.719 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.358 | Skin Sensitization | 0.614 |
| Carcinogenicity | 0.081 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 3.982 |
| LC50FM | 1.153 | LC50DM | 2.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.621 | NR-Aromatase | 0.067 |
| NR-ER | 0.472 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.266 | SR-ARE | 0.758 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.359 |
| SR-MMP | 0.204 | SR-p53 | 0.283 |
Similar covalent drugs
No similar covalent drugs found for this compound.