Compound information
- Natural Products
- ZC186271
- Molecular Formula
- C10H9FO3
- Molecular Weight
- 196.053572368 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
- InChI
- InChI=1S/C10H9FO3/c11-8-5-13-9-2-1-7(4-12)3-10(9)14-6-8/h1-4,8H,5-6H2/t8-/m0/s1
- InChI Key
- XDEFXWUHQHXTFZ-QMMMGPOBSA-N
- SMILES
- O=Cc1ccc2c(c1)OC[C@@H](F)CO2
- Source
- ZINC000201157115
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 1.683 |
| LogS | -2.482 | LogD | 1.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.009 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.876 | Caco-2 | -4.421 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.631 | PPB | 57.0 |
| VD | 1.257 | Fu | 0.496 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.483 |
| CYP2A6 substrate | 0.522 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.151 | CYP2C19 substrate | 0.632 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.311 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 12.443 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.596 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.275 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.966 | Eye Corrosion | 0.952 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.513 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 3.012 |
| LC50FM | 4.3 | LC50DM | 4.824 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.004 | NR-Aromatase | 0.059 |
| NR-ER | 0.22 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.07 |
| SR-MMP | 0.218 | SR-p53 | 0.21 |
Similar covalent drugs
No similar covalent drugs found for this compound.