Compound information
- Natural Products
- ZC1317332
- Molecular Formula
- C11H11ClO
- Molecular Weight
- 194.049842652 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-2-cyclopropyl-ethanone
- InChI
- InChI=1S/C11H11ClO/c12-10-5-3-9(4-6-10)11(13)7-8-1-2-8/h3-6,8H,1-2,7H2
- InChI Key
- QKCYUBJJPXLRFJ-UHFFFAOYSA-N
- SMILES
- O=C(CC1CC1)c1ccc(Cl)cc1
- Source
- ZINC000034069508
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 | 3.637 |
| LogS | -3.542 | LogD | 3.245 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.982 | Caco-2 | -4.409 |
| MDCK | -4.463 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 83.11 |
| VD | 1.767 | Fu | 1.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.776 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.256 |
| CYP2C9 substrate | 0.647 | CYP2D6 inhibitor | 0.163 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.41 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.291 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 7.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.453 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.326 |
| FDAMDD | 0.093 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.799 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.787 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.402 | IGC50 | 4.243 |
| LC50FM | 4.841 | LC50DM | 4.415 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.028 | NR-Aromatase | 0.039 |
| NR-ER | 0.507 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.381 | SR-ARE | 0.182 |
| SR-ATAD5 | 0.471 | SR-HSE | 0.27 |
| SR-MMP | 0.043 | SR-p53 | 0.223 |
Similar covalent drugs
No similar covalent drugs found for this compound.