Compound information
- Natural Products
- ZC192802
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-(cyclopropoxy)benzoic acid
- InChI
- InChI=1S/C10H10O3/c11-10(12)8-3-1-2-4-9(8)13-7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
- InChI Key
- HJBBRHYDVCVOEF-UHFFFAOYSA-N
- SMILES
- O=C(O)c1ccccc1OC1CC1
- Source
- ZINC000095713522
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 2.388 |
| LogS | -2.762 | LogD | 1.312 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.025 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.898 | Caco-2 | -4.725 |
| MDCK | -5.141 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 61.166 |
| VD | 0.602 | Fu | 0.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.337 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.012 | CYP2C19 substrate | 0.444 |
| CYP2C8 substrate | 0.471 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.929 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.109 | CYP2E1 substrate | 0.314 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.07 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.896 | CL | 4.395 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.683 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.03 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.305 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.633 | IGC50 | 2.396 |
| LC50FM | 3.045 | LC50DM | 3.363 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.031 | NR-Aromatase | 0.058 |
| NR-ER | 0.256 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.66 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.135 |
| SR-MMP | 0.031 | SR-p53 | 0.034 |