Compound information
- Natural Products
- ZC1067026
- Molecular Formula
- C11H11ClO
- Molecular Weight
- 194.049842652 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-(4-cyclopropylphenyl)ethanone
- InChI
- InChI=1S/C11H11ClO/c12-7-11(13)10-5-3-9(4-6-10)8-1-2-8/h3-6,8H,1-2,7H2
- InChI Key
- CZLIYBUMKUKKOQ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)c1ccc(C2CC2)cc1
- Source
- ZINC001857786224
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.138 |
| LogS | -3.64 | LogD | 2.442 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.022 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.352 |
| MDCK | -4.488 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 85.963 |
| VD | 1.777 | Fu | 1.174 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.409 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.587 |
| CYP2C9 substrate | 0.263 | CYP2D6 inhibitor | 0.195 |
| CYP2D6 substrate | 0.359 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.603 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 6.36 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.123 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.341 | Rat Oral Acute Toxicity | 0.737 |
| FDAMDD | 0.353 | Skin Sensitization | 0.493 |
| Carcinogenicity | 0.469 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.988 | IGC50 | 4.203 |
| LC50FM | 4.776 | LC50DM | 4.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.884 |
| NR-AhR | 0.225 | NR-Aromatase | 0.064 |
| NR-ER | 0.751 | NR-ER-LBD | 0.797 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.914 | SR-HSE | 0.917 |
| SR-MMP | 0.078 | SR-p53 | 0.875 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.