Compound information
- Natural Products
- ZC1600887
- Molecular Formula
- C25H32N4O4
- Molecular Weight
- 452.242355504 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-(o-tolyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C25H32N4O4/c1-17-6-4-5-7-22(17)28-25(32)29-14-12-20(13-15-29)27-24(31)23(26-18(2)30)16-19-8-10-21(33-3)11-9-19/h4-11,20,23H,12-16H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)/t23-/m1/s1
- InChI Key
- PMPVIRFCXQINEW-HSZRJFAPSA-N
- SMILES
- COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1
- Source
- ZINC000013085167
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 99.77 Å2 | LogP | 2.267 |
| LogS | -3.557 | LogD | 2.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.965 | Pgp substrate | 0.968 |
| HIA | 0.778 | F20 % | 0.449 |
| F30 % | 0.034 | Caco-2 | -5.017 |
| MDCK | -5.278 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 72.708 |
| VD | 0.604 | Fu | 1.09 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.628 |
| CYP2A6 substrate | 0.403 | CYP2B6 substrate | 0.519 |
| CYP2C19 inhibitor | 0.238 | CYP2C19 substrate | 0.523 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.066 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.813 | CYP2E1 substrate | 0.564 |
| CYP3A4 inhibitor | 0.884 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 3.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.176 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.488 | Skin Sensitization | 0.661 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.978 | IGC50 | 2.877 |
| LC50FM | -8.205 | LC50DM | -1.17 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.081 | NR-Aromatase | 0.029 |
| NR-ER | 0.377 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.276 | SR-ARE | 0.538 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.074 |
| SR-MMP | 0.015 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.