Compound information
- Natural Products
- ZC3281802
- Molecular Formula
- C14H8Cl3F6N3O2
- Molecular Weight
- 468.958628856 g/mol
- Structure
-
- IUPAC Name
- [(Z)-[(Z)-1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] N-(1,2,2-trichlorovinyl)carbamate
- InChI
- InChI=1S/C14H8Cl3F6N3O2/c15-10(16)11(17)25-12(27)28-26-9(24)2-1-6-3-7(13(18,19)20)5-8(4-6)14(21,22)23/h1-5H,(H2,24,26)(H,25,27)/b2-1-
- InChI Key
- LSCMGXNHNNJXME-UPHRSURJSA-N
- SMILES
- NC(/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\OC(=O)NC(Cl)=C(Cl)Cl
- Source
- ZINC000083328272
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 1 |
| Heteroatom Count | 14 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.71 Å2 | LogP | 4.674 |
| LogS | -6.017 | LogD | 3.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.56 | Pgp substrate | 0.002 |
| HIA | 0.975 | F20 % | 0.987 |
| F30 % | 0.944 | Caco-2 | -4.716 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.263 | PPB | 98.357 |
| VD | 2.454 | Fu | 1.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.663 | CYP1A2 substrate | 0.558 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.283 |
| CYP2C19 inhibitor | 0.137 | CYP2C19 substrate | 0.53 |
| CYP2C8 substrate | 0.281 | CYP2C9 inhibitor | 0.342 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.422 |
| CYP2D6 substrate | 0.116 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.2 | CL | 5.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.988 | Rat Oral Acute Toxicity | 0.901 |
| FDAMDD | 0.886 | Skin Sensitization | 0.633 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.881 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.904 | IGC50 | 4.33 |
| LC50FM | 6.162 | LC50DM | 7.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.01 | NR-Aromatase | 0.165 |
| NR-ER | 0.173 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.664 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.019 |
| SR-MMP | 0.018 | SR-p53 | 0.675 |
Similar covalent drugs
No similar covalent drugs found for this compound.