Compound information
- Natural Products
- ZC65311
- Molecular Formula
- C12H18N2O2
- Molecular Weight
- 222.136827816 g/mol
- Structure
-
- IUPAC Name
- 2,5-bis(isopropylamino)-1,4-benzoquinone
- InChI
- InChI=1S/C12H18N2O2/c1-7(2)13-9-5-12(16)10(6-11(9)15)14-8(3)4/h5-8,13-14H,1-4H3
- InChI Key
- PGALAPCRIUJGRC-UHFFFAOYSA-N
- SMILES
- CC(C)NC1=CC(=O)C(NC(C)C)=CC1=O
- Source
- ZINC000102322211
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.953 |
| LogS | -2.39 | LogD | 0.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.273 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.939 | Caco-2 | -4.664 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 63.957 |
| VD | 1.183 | Fu | 0.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.938 | CYP1A2 substrate | 0.348 |
| CYP2A6 substrate | 0.264 | CYP2B6 substrate | 0.401 |
| CYP2C19 inhibitor | 0.563 | CYP2C19 substrate | 0.457 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.169 |
| CYP2C9 substrate | 0.31 | CYP2D6 inhibitor | 0.586 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.285 |
| CYP3A4 inhibitor | 0.566 | CYP3A4 substrate | 0.617 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.833 | CL | 7.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.27 | Hepatotoxicity | 0.231 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.761 |
| FDAMDD | 0.397 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.211 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.172 | IGC50 | 2.538 |
| LC50FM | 4.697 | LC50DM | 4.398 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.054 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.088 | NR-Aromatase | 0.029 |
| NR-ER | 0.215 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.826 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.47 | SR-HSE | 0.58 |
| SR-MMP | 0.28 | SR-p53 | 0.117 |
Similar covalent drugs
No similar covalent drugs found for this compound.