Compound information
- Natural Products
- ZC2594342
- Molecular Formula
- C22H26FN3O
- Molecular Weight
- 367.205990672 g/mol
- Structure
-
- IUPAC Name
- 8-[(3-fluorophenyl)methyl]-N-phenyl-2,8-diazaspiro[4.5]decane-2-carboxamide
- InChI
- InChI=1S/C22H26FN3O/c23-19-6-4-5-18(15-19)16-25-12-9-22(10-13-25)11-14-26(17-22)21(27)24-20-7-2-1-3-8-20/h1-8,15H,9-14,16-17H2,(H,24,27)
- InChI Key
- LUAZABKBUQQEAG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1
- Source
- ZINC000096046627
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.93 |
| LogS | -4.713 | LogD | 3.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.072 |
| HIA | 0.966 | F20 % | 0.984 |
| F30 % | 0.973 | Caco-2 | -4.921 |
| MDCK | -5.008 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.943 | PPB | 96.379 |
| VD | 1.716 | Fu | 1.459 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.306 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.138 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.96 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.158 |
| CYP3A4 inhibitor | 0.258 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.279 | CL | 8.606 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.319 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.708 |
| FDAMDD | 0.636 | Skin Sensitization | 0.936 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.896 | IGC50 | 3.888 |
| LC50FM | 3.251 | LC50DM | 1.335 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.393 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.571 | NR-Aromatase | 0.048 |
| NR-ER | 0.403 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.205 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.154 |
| SR-MMP | 0.164 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.