Compound information
- Natural Products
- ZC1704371
- Molecular Formula
- C14H14ClN3O3
- Molecular Weight
- 307.072368988 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-(4-chlorophenoxy)-N-isoxazol-3-yl-pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C14H14ClN3O3/c15-10-1-3-11(4-2-10)21-12-5-7-18(9-12)14(19)16-13-6-8-20-17-13/h1-4,6,8,12H,5,7,9H2,(H,16,17,19)/t12-/m0/s1
- InChI Key
- DHCOFXBPJRIBHB-LBPRGKRZSA-N
- SMILES
- O=C(Nc1ccon1)N1CC[C@H](Oc2ccc(Cl)cc2)C1
- Source
- ZINC000296737512
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.6 Å2 | LogP | 3.233 |
| LogS | -4.105 | LogD | 3.012 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.035 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.354 | Caco-2 | -4.774 |
| MDCK | -5.056 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 83.162 |
| VD | 0.877 | Fu | 1.492 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.667 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.565 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.803 |
| CYP3A4 inhibitor | 0.272 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 7.061 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.923 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.553 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.909 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.075 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.195 | IGC50 | 2.809 |
| LC50FM | -0.594 | LC50DM | -2.82 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.378 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.828 | NR-Aromatase | 0.675 |
| NR-ER | 0.672 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.346 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.712 | SR-HSE | 0.234 |
| SR-MMP | 0.636 | SR-p53 | 0.6 |
Similar covalent drugs
No similar covalent drugs found for this compound.