Compound information
- Natural Products
- ZC488227
- Molecular Formula
- C14H16F3N3O3
- Molecular Weight
- 331.114376032 g/mol
- Structure
-
- IUPAC Name
- 2,2,2-trifluoroethyl (2R)-2-(3-pyridylmethylcarbamoyl)pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C14H16F3N3O3/c15-14(16,17)9-23-13(22)20-6-2-4-11(20)12(21)19-8-10-3-1-5-18-7-10/h1,3,5,7,11H,2,4,6,8-9H2,(H,19,21)/t11-/m1/s1
- InChI Key
- QQQNJCWYNMZHAS-LLVKDONJSA-N
- SMILES
- O=C(NCc1cccnc1)[C@H]1CCCN1C(=O)OCC(F)(F)F
- Source
- ZINC000068643811
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.53 Å2 | LogP | 1.134 |
| LogS | -1.945 | LogD | 1.276 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.127 |
| HIA | 0.963 | F20 % | 0.897 |
| F30 % | 0.743 | Caco-2 | -4.587 |
| MDCK | -4.429 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.745 | PPB | 27.137 |
| VD | 0.754 | Fu | 0.512 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.468 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.517 | CYP2E1 substrate | 0.764 |
| CYP3A4 inhibitor | 0.414 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.654 | CL | 3.345 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.628 |
| Mutagenicity | 0.5 | Rat Oral Acute Toxicity | 0.175 |
| FDAMDD | 0.742 | Skin Sensitization | 0.735 |
| Carcinogenicity | 0.517 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.11 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.252 | IGC50 | 2.312 |
| LC50FM | -0.06 | LC50DM | 3.911 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.003 | NR-Aromatase | 0.026 |
| NR-ER | 0.209 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.141 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.09 |
| SR-MMP | 0.008 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.