Compound information
- Natural Products
- ZC61107
- Molecular Formula
- C9H14N2O2
- Molecular Weight
- 182.105527688 g/mol
- Structure
-
- IUPAC Name
- 1-(5-aminopentyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C9H14N2O2/c10-6-2-1-3-7-11-8(12)4-5-9(11)13/h4-5H,1-3,6-7,10H2
- InChI Key
- AHLAQJXELUHIEW-UHFFFAOYSA-N
- SMILES
- NCCCCCN1C(=O)C=CC1=O
- Source
- ZINC000044563770
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.4 Å2 | LogP | -0.205 |
| LogS | -0.639 | LogD | -0.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.501 |
| HIA | 0.874 | F20 % | 0.989 |
| F30 % | 0.298 | Caco-2 | -4.834 |
| MDCK | -5.475 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.689 | PPB | 50.592 |
| VD | 0.776 | Fu | 0.198 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.17 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.452 |
| CYP2C8 substrate | 0.519 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.196 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.15 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.831 | CL | 5.151 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.08 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.507 |
| FDAMDD | 0.236 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.154 | Eye Corrosion | 0.917 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.095 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.151 | IGC50 | 2.682 |
| LC50FM | 2.486 | LC50DM | 3.578 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.004 | NR-Aromatase | 0.175 |
| NR-ER | 0.216 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.709 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.886 |
| SR-MMP | 0.03 | SR-p53 | 0.741 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.