Compound information
- Natural Products
- ZC2636471
- Molecular Formula
- C20H21F3N2O4S
- Molecular Weight
- 442.117412812 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C20H21F3N2O4S/c21-20(22,23)16-6-8-18(9-7-16)30(27,28)24-14-15-10-12-25(13-11-15)19(26)29-17-4-2-1-3-5-17/h1-9,15,24H,10-14H2
- InChI Key
- KXKSNKYQOHFAHY-UHFFFAOYSA-N
- SMILES
- O=C(Oc1ccccc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
- Source
- ZINC000043957278
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 3.903 |
| LogS | -4.986 | LogD | 3.776 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.236 | Pgp substrate | 0.947 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.782 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 95.146 |
| VD | 1.401 | Fu | 1.947 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.899 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.922 |
| CYP2C9 substrate | 0.933 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.319 |
| CYP3A4 inhibitor | 0.535 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 2.173 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.982 | Hepatotoxicity | 0.667 |
| Mutagenicity | 0.425 | Rat Oral Acute Toxicity | 0.247 |
| FDAMDD | 0.979 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.301 | IGC50 | 4.417 |
| LC50FM | 1.339 | LC50DM | 4.134 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.027 | NR-Aromatase | 0.177 |
| NR-ER | 0.444 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.089 |
| SR-MMP | 0.265 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.