Compound information
- Natural Products
- ZC253012
- Molecular Formula
- C7H5BF3O-
- Molecular Weight
- 173.03910341991 g/mol
- Structure
-
- IUPAC Name
- trifluoro-(3-formylphenyl)boranuide
- InChI
- InChI=1S/C7H5BF3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H/q-1
- InChI Key
- TZQCUNWUTJOEQA-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc([B-](F)(F)F)c1
- Source
- ZINC000169746125
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.678 |
| LogS | -3.036 | LogD | 2.221 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.672 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 70.092 |
| VD | 2.325 | Fu | 0.966 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.875 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.469 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.551 |
| CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.783 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.767 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.577 | CL | 10.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.131 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.065 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.185 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.538 | IGC50 | 3.243 |
| LC50FM | 3.92 | LC50DM | 4.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.009 | NR-Aromatase | 0.034 |
| NR-ER | 0.267 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.427 | SR-ARE | 0.013 |
| SR-ATAD5 | 0.451 | SR-HSE | 0.051 |
| SR-MMP | 0.012 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.