Compound information
- Natural Products
- ZC1924634
- Molecular Formula
- C13H15F6N3O
- Molecular Weight
- 343.11193142 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
- InChI
- InChI=1S/C13H15F6N3O/c1-22(2)4-3-20-11(23)21-10-6-8(12(14,15)16)5-9(7-10)13(17,18)19/h5-7H,3-4H2,1-2H3,(H2,20,21,23)
- InChI Key
- DHEGPGUHTXQQIP-UHFFFAOYSA-N
- SMILES
- CN(C)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000095460812
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 44.37 Å2 | LogP | 3.339 |
| LogS | -3.141 | LogD | 3.749 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.117 | Pgp substrate | 0.913 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.914 | Caco-2 | -5.07 |
| MDCK | -4.931 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.606 | PPB | 93.217 |
| VD | 3.905 | Fu | 1.16 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.433 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.277 |
| CYP2C19 inhibitor | 0.086 | CYP2C19 substrate | 0.627 |
| CYP2C8 substrate | 0.261 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.162 | CYP2E1 substrate | 0.284 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.087 | CL | 11.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.582 | Hepatotoxicity | 0.767 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.885 |
| FDAMDD | 0.91 | Skin Sensitization | 0.822 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.258 | IGC50 | 3.316 |
| LC50FM | 3.638 | LC50DM | 6.656 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.361 |
| NR-AhR | 0.03 | NR-Aromatase | 0.134 |
| NR-ER | 0.204 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.223 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.057 |
| SR-MMP | 0.015 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.