Compound information
- Natural Products
- ZC1951013
- Molecular Formula
- C18H18F3N3O3
- Molecular Weight
- 381.130026096 g/mol
- Structure
-
- IUPAC Name
- (6R)-N-(3-pyridyl)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepane-4-carboxamide
- InChI
- InChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-5-15(6-4-13)27-16-11-24(8-9-26-12-16)17(25)23-14-2-1-7-22-10-14/h1-7,10,16H,8-9,11-12H2,(H,23,25)/t16-/m1/s1
- InChI Key
- DXWXMZYDWMFLCA-MRXNPFEDSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cc2)C1
- Source
- ZINC000096269022
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.69 Å2 | LogP | 2.996 |
| LogS | -3.368 | LogD | 3.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.945 | Pgp substrate | 0.365 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.75 |
| MDCK | -4.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.088 | PPB | 80.489 |
| VD | 1.005 | Fu | 1.728 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.274 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.907 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.723 | CYP2C9 inhibitor | 0.787 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.584 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.161 | CL | 8.525 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.273 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.582 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.733 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.518 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.844 | IGC50 | 3.29 |
| LC50FM | 1.021 | LC50DM | 4.012 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.625 | NR-Aromatase | 0.828 |
| NR-ER | 0.578 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.429 | SR-HSE | 0.239 |
| SR-MMP | 0.442 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.