Compound information
- Natural Products
- ZC263767
- Molecular Formula
- C14H10N2O2
- Molecular Weight
- 238.07422756 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-(2-hydroxy-1-naphthyl)prop-2-enamide
- InChI
- InChI=1S/C14H10N2O2/c15-8-10(14(16)18)7-12-11-4-2-1-3-9(11)5-6-13(12)17/h1-7,17H,(H2,16,18)/b10-7+
- InChI Key
- ZNLRJSIYWYCZBD-JXMROGBWSA-N
- SMILES
- N#C/C(=C\c1c(O)ccc2ccccc12)C(N)=O
- Source
- ZINC000000015105
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.11 Å2 | LogP | 2.606 |
| LogS | -3.325 | LogD | 2.052 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.006 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.893 | Caco-2 | -5.41 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 75.449 |
| VD | 0.658 | Fu | 1.555 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.633 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.609 |
| CYP2C19 inhibitor | 0.089 | CYP2C19 substrate | 0.561 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.113 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.133 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.106 | CYP3A4 substrate | 0.565 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.6 | CL | 12.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.193 |
| FDAMDD | 0.43 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.833 | IGC50 | 3.517 |
| LC50FM | 3.89 | LC50DM | 4.42 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.738 |
| NR-AhR | 0.882 | NR-Aromatase | 0.323 |
| NR-ER | 0.542 | NR-ER-LBD | 0.68 |
| NR-PPAR-gamma | 0.97 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.899 | SR-HSE | 0.899 |
| SR-MMP | 0.973 | SR-p53 | 0.961 |
Similar covalent drugs
No similar covalent drugs found for this compound.