Compound information
- Natural Products
- ZC484676
- Molecular Formula
- C14H19FN2O4S
- Molecular Weight
- 330.104956308 g/mol
- Structure
-
- IUPAC Name
- methyl 4-(2-fluoro-4-methyl-phenyl)sulfonyl-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C14H19FN2O4S/c1-11-4-5-13(12(15)10-11)22(19,20)17-7-3-6-16(8-9-17)14(18)21-2/h4-5,10H,3,6-9H2,1-2H3
- InChI Key
- QIKAIQZBZUHQJI-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2F)CC1
- Source
- ZINC000069705547
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 2.069 |
| LogS | -2.816 | LogD | 1.975 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.342 |
| HIA | 0.974 | F20 % | 0.986 |
| F30 % | 0.955 | Caco-2 | -4.544 |
| MDCK | -4.82 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 90.473 |
| VD | 1.273 | Fu | 0.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.261 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.655 |
| CYP3A4 inhibitor | 0.161 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 5.752 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.703 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.583 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.437 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.554 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.335 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.69 | IGC50 | 3.397 |
| LC50FM | 2.554 | LC50DM | 1.556 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.369 |
| NR-AhR | 0.068 | NR-Aromatase | 0.197 |
| NR-ER | 0.338 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.381 |
| SR-ATAD5 | 0.312 | SR-HSE | 0.053 |
| SR-MMP | 0.012 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.