Compound information
- Natural Products
- ZC1630232
- Molecular Formula
- C15H10N2O
- Molecular Weight
- 234.07931294 g/mol
- Structure
-
- IUPAC Name
- 2-[(2-methoxy-1-naphthyl)methylene]propanedinitrile
- InChI
- InChI=1S/C15H10N2O/c1-18-15-7-6-12-4-2-3-5-13(12)14(15)8-11(9-16)10-17/h2-8H,1H3
- InChI Key
- IGOKMWRNDCSMGV-UHFFFAOYSA-N
- SMILES
- COc1ccc2ccccc2c1C=C(C#N)C#N
- Source
- ZINC000003191763
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 56.81 Å2 | LogP | 3.213 |
| LogS | -4.533 | LogD | 3.509 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.0 |
| HIA | 0.877 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -4.279 |
| MDCK | -5.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 74.408 |
| VD | 1.15 | Fu | 1.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.183 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.611 | CYP3A4 substrate | 0.709 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.862 | CL | 8.568 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.992 | Rat Oral Acute Toxicity | 0.772 |
| FDAMDD | 0.852 | Skin Sensitization | 0.833 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.063 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.608 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.53 | IGC50 | 4.501 |
| LC50FM | 4.587 | LC50DM | 6.074 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.035 | NR-Aromatase | 0.102 |
| NR-ER | 0.135 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.644 | SR-ARE | 0.966 |
| SR-ATAD5 | 0.639 | SR-HSE | 0.066 |
| SR-MMP | 0.909 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.