Compound information
- Natural Products
- ZC2592363
- Molecular Formula
- C20H18N2O2S
- Molecular Weight
- 350.108898816 g/mol
- Structure
-
- IUPAC Name
- (E)-2-phenyl-N-[4-(4-pyridylmethyl)phenyl]ethenesulfonamide
- InChI
- InChI=1S/C20H18N2O2S/c23-25(24,15-12-17-4-2-1-3-5-17)22-20-8-6-18(7-9-20)16-19-10-13-21-14-11-19/h1-15,22H,16H2/b15-12+
- InChI Key
- DJPLEFAHWKRZPX-NTCAYCPXSA-N
- SMILES
- O=S(=O)(/C=C/c1ccccc1)Nc1ccc(Cc2ccncc2)cc1
- Source
- ZINC000096136877
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.06 Å2 | LogP | 3.16 |
| LogS | -4.765 | LogD | 1.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.896 | Caco-2 | -4.774 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.398 | PPB | 96.628 |
| VD | 1.047 | Fu | 0.619 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.344 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.975 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.991 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.986 |
| CYP2D6 substrate | 0.604 | CYP2E1 substrate | 0.232 |
| CYP3A4 inhibitor | 0.927 | CYP3A4 substrate | 0.627 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.271 | CL | 4.148 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.269 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.378 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.562 | Respiratory Toxicity | 0.057 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.212 | IGC50 | 4.236 |
| LC50FM | 4.29 | LC50DM | 4.751 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.1 | NR-Aromatase | 0.177 |
| NR-ER | 0.883 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.085 |
| SR-ATAD5 | 0.679 | SR-HSE | 0.074 |
| SR-MMP | 0.925 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.