Inhibitor information
- Natural Products
- ZC100876
- Molecular Formula
- C11H12N4O4S
- Molecular Weight
- 296.057925864 g/mol
- Structure
-
- IUPAC Name
- (2,6-diaminopyrimidin-4-yl) 4-methyl-5-oxo-cyclohexa-1,3-diene-1-sulfonate
- InChI
- InChI=1S/C11H12N4O4S/c1-6-2-3-7(4-8(6)16)20(17,18)19-10-5-9(12)14-11(13)15-10/h2-3,5H,4H2,1H3,(H4,12,13,14,15)
- InChI Key
- OLIKKSOAJCGNQD-UHFFFAOYSA-N
- SMILES
- CC1=CC=C(S(=O)(=O)Oc2cc(N)nc(N)n2)CC1=O
- Source
- ZINC001569985937
Warheads
- Vinylsulfone
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 138.26 | LogP | -0.051 |
| LogS | -3.221 | LogD | 0.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.24 |
| HIA | 0.964 | F20 % | 0.885 |
| F30 % | 0.328 | Caco-2 | -6.222 |
| MDCK | -5.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 69.882 |
| VD | 0.38 | Fu | 0.174 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.358 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.071 | CYP2E1 substrate | 0.145 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.43 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.506 | CL | 1.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.102 |
| FDAMDD | 0.374 | Skin Sensitization | 0.447 |
| Carcinogenicity | 0.97 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.374 | Respiratory Toxicity | 0.888 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.563 | IGC50 | 4.144 |
| LC50FM | 5.706 | LC50DM | 4.706 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.049 | NR-Aromatase | 0.03 |
| NR-ER | 0.212 | NR-ER-LBD | 0.221 |
| NR-PPAR-gamma | 0.528 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.024 |
| SR-MMP | 0.011 | SR-p53 | 0.05 |