Compound information
- Natural Products
- ZC1074523
- Molecular Formula
- C10H10BrNO
- Molecular Weight
- 238.99457604 g/mol
- Structure
-
- IUPAC Name
- N-(2-bromophenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C10H10BrNO/c11-8-3-1-2-4-9(8)12-10(13)7-5-6-7/h1-4,7H,5-6H2,(H,12,13)
- InChI Key
- BUGVBYSRBPRCSK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Br)C1CC1
- Source
- ZINC000000363920
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.242 |
| LogS | -3.472 | LogD | 2.673 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.007 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.907 | Caco-2 | -4.486 |
| MDCK | -4.563 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 76.836 |
| VD | 0.898 | Fu | 0.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.792 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.672 | CYP2C19 substrate | 0.603 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.344 | CYP2E1 substrate | 0.778 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.363 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.385 | CL | 3.951 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.755 |
| FDAMDD | 0.168 | Skin Sensitization | 0.056 |
| Carcinogenicity | 0.219 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.079 | Respiratory Toxicity | 0.226 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.015 | IGC50 | 3.066 |
| LC50FM | 3.742 | LC50DM | 4.524 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.45 | NR-Aromatase | 0.07 |
| NR-ER | 0.537 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.59 | SR-ARE | 0.13 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.205 |
| SR-MMP | 0.262 | SR-p53 | 0.29 |
Similar covalent drugs
No similar covalent drugs found for this compound.