Inhibitor information
- Natural Products
- ZC100064
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.13615912 g/mol
- Structure
-
- IUPAC Name
- (1S,2R,5S)-1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1H-indene-6,1'-cyclopropane]-4-one
- InChI
- InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m0/s1
- InChI Key
- DDLLIYKVDWPHJI-BFHYXJOUSA-N
- SMILES
- CC1=C2C(=C[C@](C)(CO)[C@H]2O)C(=O)[C@@](C)(O)C12CC2
- Source
- ZINC000000967538
Warheads
- Michael Acceptor
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.76 | LogP | 0.619 |
| LogS | -2.082 | LogD | 1.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.969 |
| F30 % | 0.939 | Caco-2 | -4.831 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 40.991 |
| VD | 2.235 | Fu | 0.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.388 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.41 |
| CYP2C19 inhibitor | 0.294 | CYP2C19 substrate | 0.58 |
| CYP2C8 substrate | 0.447 | CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.121 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.164 | CYP2E1 substrate | 0.511 |
| CYP3A4 inhibitor | 0.166 | CYP3A4 substrate | 0.116 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.439 | CL | 3.971 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.71 |
| Mutagenicity | 0.978 | Rat Oral Acute Toxicity | 0.331 |
| FDAMDD | 0.346 | Skin Sensitization | 0.264 |
| Carcinogenicity | 0.318 | Eye Corrosion | 0.835 |
| Eye Irritation | 0.782 | Respiratory Toxicity | 0.429 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.207 | IGC50 | 2.868 |
| LC50FM | 1.368 | LC50DM | 5.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.665 | NR-AR-LBD | 0.843 |
| NR-AhR | 0.324 | NR-Aromatase | 0.962 |
| NR-ER | 0.378 | NR-ER-LBD | 0.612 |
| NR-PPAR-gamma | 0.702 | SR-ARE | 0.767 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.377 |
| SR-MMP | 0.885 | SR-p53 | 0.864 |