Compound information
- Natural Products
- ZC730428
- Molecular Formula
- C11H8N2O
- Molecular Weight
- 184.063662876 g/mol
- Structure
-
- IUPAC Name
- 4-(3-cyanopropanoyl)benzonitrile
- InChI
- InChI=1S/C11H8N2O/c12-7-1-2-11(14)10-5-3-9(8-13)4-6-10/h3-6H,1-2H2
- InChI Key
- AOKNUQCFRRIXHP-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000002378529
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 0.974 |
| LogS | -2.102 | LogD | 1.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.992 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.317 |
| MDCK | -4.698 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 55.102 |
| VD | 0.361 | Fu | 0.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.113 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.639 | CYP2C9 inhibitor | 0.139 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.403 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.656 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.819 | CL | 8.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.399 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.324 |
| FDAMDD | 0.814 | Skin Sensitization | 0.908 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.547 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.689 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.335 | IGC50 | 2.719 |
| LC50FM | 3.212 | LC50DM | 2.954 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.008 | NR-Aromatase | 0.028 |
| NR-ER | 0.25 | NR-ER-LBD | 0.506 |
| NR-PPAR-gamma | 0.343 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.096 |
| SR-MMP | 0.006 | SR-p53 | 0.505 |
Similar covalent drugs
No similar covalent drugs found for this compound.