Compound information
- Natural Products
- ZC1294508
- Molecular Formula
- C17H18F3N5O4S
- Molecular Weight
- 445.103159716 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]carbamate
- InChI
- InChI=1S/C17H18F3N5O4S/c1-29-16(26)23-12-2-4-13(5-3-12)30(27,28)25-8-6-24(7-9-25)15-10-14(17(18,19)20)21-11-22-15/h2-5,10-11H,6-9H2,1H3,(H,23,26)
- InChI Key
- ITBYFVKZQGPWRT-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
- Source
- ZINC000225731931
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 13 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 104.73 Å2 | LogP | 2.587 |
| LogS | -4.126 | LogD | 2.835 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.613 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.928 | Caco-2 | -4.735 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.607 | PPB | 96.691 |
| VD | 1.112 | Fu | 1.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.3 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.837 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.508 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.76 | CYP2E1 substrate | 0.415 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.334 | CL | 6.997 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.365 | Rat Oral Acute Toxicity | 0.674 |
| FDAMDD | 0.744 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.757 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 3.408 |
| LC50FM | -8.677 | LC50DM | -1.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.107 | NR-Aromatase | 0.397 |
| NR-ER | 0.435 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.057 |
| SR-MMP | 0.033 | SR-p53 | 0.375 |
Similar covalent drugs
No similar covalent drugs found for this compound.