Compound information
- Natural Products
- ZC3290360
- Molecular Formula
- C14H8Cl3F6N3O2
- Molecular Weight
- 468.958628856 g/mol
- Structure
-
- IUPAC Name
- [(E)-[(E)-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-OWOJBTEDSA-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
- ZINC000004277455
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 | 4.999 |
| LogS | -6.222 | LogD | 3.486 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.863 | Pgp substrate | 0.001 |
| HIA | 0.977 | F20 % | 0.971 |
| F30 % | 0.951 | Caco-2 | -4.548 |
| MDCK | -4.722 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 100.674 |
| VD | 2.747 | Fu | 2.246 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.384 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.696 | CYP2B6 substrate | 0.278 |
| CYP2C19 inhibitor | 0.053 | CYP2C19 substrate | 0.536 |
| CYP2C8 substrate | 0.3 | CYP2C9 inhibitor | 0.399 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.724 |
| CYP2D6 substrate | 0.124 | CYP2E1 substrate | 0.646 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.093 | CL | 3.907 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.939 | Rat Oral Acute Toxicity | 0.708 |
| FDAMDD | 0.911 | Skin Sensitization | 0.14 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.221 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.763 | IGC50 | 4.429 |
| LC50FM | 6.151 | LC50DM | 7.654 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.422 |
| NR-AhR | 0.014 | NR-Aromatase | 0.297 |
| NR-ER | 0.428 | NR-ER-LBD | 0.511 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.576 |
| SR-ATAD5 | 0.446 | SR-HSE | 0.124 |
| SR-MMP | 0.072 | SR-p53 | 0.424 |
Similar covalent drugs
No similar covalent drugs found for this compound.