Inhibitor information
- Natural Products
- ZC100277
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.13107374 g/mol
- Structure
-
- IUPAC Name
- (1S,2S,3S,7S,9S,11S,12R)-3,11-dihydroxy-1,2,5-trimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
- InChI
- InChI=1S/C15H20O5/c1-7-4-9-13(2,12(18)11(7)17)14(3)8(16)5-10(20-9)15(14)6-19-15/h4,8-10,12,16,18H,5-6H2,1-3H3/t8-,9-,10-,12+,13+,14+,15+/m0/s1
- InChI Key
- RSFFUWNYMOEBFP-LLBZJRPOSA-N
- SMILES
- CC1=C[C@@H]2O[C@H]3C[C@H](O)[C@](C)([C@@]2(C)[C@H](O)C1=O)[C@@]31CO1
- Source
- ZINC000253529787
Warheads
- Michael Acceptor
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 | LogP | 1.386 |
| LogS | -1.276 | LogD | 0.999 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.891 | Pgp substrate | 0.771 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.915 | Caco-2 | -4.801 |
| MDCK | -4.912 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.947 | PPB | 38.088 |
| VD | 0.748 | Fu | 0.31 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.129 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.108 | CYP2C19 substrate | 0.999 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.386 | CYP2E1 substrate | 0.315 |
| CYP3A4 inhibitor | 0.0 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.336 | CL | 4.155 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.919 | Hepatotoxicity | 0.694 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.937 |
| FDAMDD | 0.775 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.954 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.39 | IGC50 | 2.225 |
| LC50FM | 4.475 | LC50DM | 5.714 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.999 | NR-AR-LBD | 0.996 |
| NR-AhR | 0.094 | NR-Aromatase | 0.718 |
| NR-ER | 0.423 | NR-ER-LBD | 0.843 |
| NR-PPAR-gamma | 0.101 | SR-ARE | 0.116 |
| SR-ATAD5 | 0.538 | SR-HSE | 0.115 |
| SR-MMP | 0.024 | SR-p53 | 0.733 |