Compound information
- Natural Products
- ZC1080348
- Molecular Formula
- C12H11ClO
- Molecular Weight
- 206.049842652 g/mol
- Structure
-
- IUPAC Name
- (4R)-4-chloro-1-phenyl-hex-1-yn-3-one
- InChI
- InChI=1S/C12H11ClO/c1-2-11(13)12(14)9-8-10-6-4-3-5-7-10/h3-7,11H,2H2,1H3/t11-/m1/s1
- InChI Key
- XOPVZFREPCKSIF-LLVKDONJSA-N
- SMILES
- CC[C@@H](Cl)C(=O)C#Cc1ccccc1
- Source
- ZINC000306297740
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.8 |
| LogS | -3.422 | LogD | 3.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.175 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.961 | Caco-2 | -4.39 |
| MDCK | -4.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.099 | PPB | 69.414 |
| VD | 1.051 | Fu | 1.377 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.846 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.559 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.941 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.859 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.76 | CL | 11.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.178 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.263 | Rat Oral Acute Toxicity | 0.121 |
| FDAMDD | 0.561 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.815 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.992 | IGC50 | 5.453 |
| LC50FM | 5.602 | LC50DM | 5.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.007 | NR-Aromatase | 0.172 |
| NR-ER | 0.245 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.204 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.087 |
| SR-MMP | 0.006 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.