Compound information
- Natural Products
- ZC2139289
- Molecular Formula
- C16H15ClFN3O2
- Molecular Weight
- 335.08368262 g/mol
- Structure
-
- IUPAC Name
- (3R)-3-(4-chlorophenoxy)-N-(5-fluoro-3-pyridyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C16H15ClFN3O2/c17-11-1-3-14(4-2-11)23-15-5-6-21(10-15)16(22)20-13-7-12(18)8-19-9-13/h1-4,7-9,15H,5-6,10H2,(H,20,22)/t15-/m1/s1
- InChI Key
- BPYQEZFZZARLPN-OAHLLOKOSA-N
- SMILES
- O=C(Nc1cncc(F)c1)N1CC[C@@H](Oc2ccc(Cl)cc2)C1
- Source
- ZINC000455367496
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.482 |
| LogS | -3.636 | LogD | 3.417 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.761 | Pgp substrate | 0.037 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -5.009 |
| MDCK | -5.104 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.67 | PPB | 80.198 |
| VD | 1.126 | Fu | 1.741 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.957 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.906 | CYP2C9 inhibitor | 0.443 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.661 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.884 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 11.268 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.961 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.576 | Skin Sensitization | 0.279 |
| Carcinogenicity | 0.689 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.378 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.921 | IGC50 | 3.354 |
| LC50FM | 0.332 | LC50DM | 1.875 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.224 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.858 | NR-Aromatase | 0.566 |
| NR-ER | 0.484 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.595 | SR-HSE | 0.255 |
| SR-MMP | 0.793 | SR-p53 | 0.454 |
Similar covalent drugs
No similar covalent drugs found for this compound.