Compound information
- Natural Products
- ZC2297132
- Molecular Formula
- C21H24F2N4O
- Molecular Weight
- 386.191817828 g/mol
- Structure
-
- IUPAC Name
- (3aR,8aS)-N-(3,4-difluorophenyl)-6-(3-pyridylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
- InChI
- InChI=1S/C21H24F2N4O/c22-19-4-3-18(10-20(19)23)25-21(28)27-13-16-5-8-26(9-6-17(16)14-27)12-15-2-1-7-24-11-15/h1-4,7,10-11,16-17H,5-6,8-9,12-14H2,(H,25,28)/t16-,17+
- InChI Key
- ICKIWOCBOKLKQS-CALCHBBNSA-N
- SMILES
- O=C(Nc1ccc(F)c(F)c1)N1C[C@H]2CCN(Cc3cccnc3)CC[C@H]2C1
- Source
- ZINC002056223374
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.302 |
| LogS | -2.933 | LogD | 3.129 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.559 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.957 | Caco-2 | -5.288 |
| MDCK | -4.974 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.15 | PPB | 75.034 |
| VD | 2.599 | Fu | 0.946 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.081 | CYP1A2 substrate | 0.83 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.392 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.262 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.788 |
| CYP3A4 inhibitor | 0.704 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 12.435 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.665 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.808 |
| FDAMDD | 0.838 | Skin Sensitization | 0.584 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.095 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 1.984 |
| LC50FM | -8.201 | LC50DM | -6.735 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.482 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.677 | NR-Aromatase | 0.153 |
| NR-ER | 0.403 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.241 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.382 |
| SR-MMP | 0.136 | SR-p53 | 0.171 |
Similar covalent drugs
No similar covalent drugs found for this compound.