Inhibitor information
- Natural Products
- ZC101275
- Molecular Formula
- C13H15N3O5
- Molecular Weight
- 293.10117058 g/mol
- Structure
-
- IUPAC Name
- ethyl (4aS,5R,8aR)-7-cyano-1,3-dimethyl-2,4-dioxo-5,8a-dihydro-4aH-pyrano[2,3-d]pyrimidine-5-carboxylate
- InChI
- InChI=1S/C13H15N3O5/c1-4-20-12(18)8-5-7(6-14)21-11-9(8)10(17)15(2)13(19)16(11)3/h5,8-9,11H,4H2,1-3H3/t8-,9-,11-/m1/s1
- InChI Key
- FQMMAYXEHSLUPZ-FXPVBKGRSA-N
- SMILES
- CCOC(=O)[C@@H]1C=C(C#N)O[C@@H]2[C@H]1C(=O)N(C)C(=O)N2C
- Source
- ZINC000245239134
Warheads
- Michael Acceptor
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 99.94 | LogP | 1.146 |
| LogS | -1.662 | LogD | 0.606 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.944 | Pgp substrate | 0.004 |
| HIA | 0.655 | F20 % | 0.561 |
| F30 % | 0.03 | Caco-2 | -5.73 |
| MDCK | -5.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 48.386 |
| VD | 0.433 | Fu | 0.081 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.35 | CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.154 | CYP2E1 substrate | 0.478 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.945 | CL | 7.048 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.209 | Skin Sensitization | 0.799 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.099 |
| Eye Irritation | 0.822 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.294 | IGC50 | 1.268 |
| LC50FM | 2.634 | LC50DM | 3.794 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.005 | NR-Aromatase | 0.037 |
| NR-ER | 0.285 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.47 | SR-HSE | 0.06 |
| SR-MMP | 0.004 | SR-p53 | 0.224 |