Compound information
- Natural Products
- ZC2560982
- Molecular Formula
- C19H22FN3OS
- Molecular Weight
- 359.146761544 g/mol
- Structure
-
- IUPAC Name
- 4-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C19H22FN3OS/c1-25-18-6-3-2-5-17(18)21-19(24)23-12-4-11-22(13-14-23)16-9-7-15(20)8-10-16/h2-3,5-10H,4,11-14H2,1H3,(H,21,24)
- InChI Key
- LYBYPCNIODAJPC-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1NC(=O)N1CCCN(c2ccc(F)cc2)CC1
- Source
- ZINC001186737561
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.06 |
| LogS | -5.4 | LogD | 3.978 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.962 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.973 |
| MDCK | -4.887 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 96.396 |
| VD | 1.057 | Fu | 1.674 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.902 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.847 | CYP2C9 inhibitor | 0.513 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.153 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.357 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 6.1 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.398 |
| FDAMDD | 0.438 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.293 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.586 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.757 | IGC50 | 3.891 |
| LC50FM | 2.209 | LC50DM | -0.684 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.481 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.759 | NR-Aromatase | 0.104 |
| NR-ER | 0.642 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.364 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.628 | SR-HSE | 0.193 |
| SR-MMP | 0.318 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.