Compound information
- Natural Products
- ZC1077071
- Molecular Formula
- C17H10O
- Molecular Weight
- 230.07316494 g/mol
- Structure
-
- IUPAC Name
- 1,5-diphenylpenta-1,4-diyn-3-one
- InChI
- InChI=1S/C17H10O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H
- InChI Key
- RPDMTPXOTVBOHB-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccccc1)C#Cc1ccccc1
- Source
- ZINC000003184478
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.519 |
| LogS | -4.341 | LogD | 4.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.007 |
| HIA | 0.957 | F20 % | 0.975 |
| F30 % | 0.454 | Caco-2 | -4.424 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 95.755 |
| VD | 1.12 | Fu | 1.958 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.68 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.762 |
| CYP2C19 inhibitor | 0.763 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.649 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.242 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.854 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.918 | CL | 11.243 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.454 |
| FDAMDD | 0.908 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.747 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.079 | IGC50 | 6.175 |
| LC50FM | 5.503 | LC50DM | 6.167 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.322 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.006 | NR-Aromatase | 0.434 |
| NR-ER | 0.539 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.144 |
| SR-MMP | 0.047 | SR-p53 | 0.23 |
Similar covalent drugs
No similar covalent drugs found for this compound.