Compound information
- Natural Products
- ZC765850
- Molecular Formula
- C11H13FN2O
- Molecular Weight
- 208.101191256 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C11H13FN2O/c12-9-4-3-5-10(8-9)13-11(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7H2,(H,13,15)
- InChI Key
- KXULJPFESFYYLO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCCC1
- Source
- ZINC000006741019
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.503 |
| LogS | -2.851 | LogD | 2.462 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.119 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.923 | Caco-2 | -4.611 |
| MDCK | -5.0 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.905 | PPB | 72.448 |
| VD | 1.014 | Fu | 0.46 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.91 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.677 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.556 | CYP2D6 inhibitor | 0.34 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.932 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.585 | CL | 7.024 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.719 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.217 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.295 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.339 | Respiratory Toxicity | 0.261 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.332 | IGC50 | 2.808 |
| LC50FM | 3.383 | LC50DM | 5.219 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.813 | NR-Aromatase | 0.074 |
| NR-ER | 0.384 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.324 | SR-ARE | 0.71 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.107 |
| SR-MMP | 0.228 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.