Compound information
- Natural Products
- ZC2627554
- Molecular Formula
- C22H25F2N3O
- Molecular Weight
- 385.19656886 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
- InChI
- InChI=1S/C22H25F2N3O/c23-18-4-6-20(7-5-18)25-21(28)27-13-10-22(16-27)8-11-26(12-9-22)15-17-2-1-3-19(24)14-17/h1-7,14H,8-13,15-16H2,(H,25,28)
- InChI Key
- WOIGBZOJMHMNEK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1
- Source
- ZINC000096046629
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.155 |
| LogS | -4.893 | LogD | 4.051 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.157 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.982 | Caco-2 | -4.993 |
| MDCK | -4.997 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 96.994 |
| VD | 2.134 | Fu | 1.665 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.467 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.162 |
| CYP3A4 inhibitor | 0.404 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.113 | CL | 7.533 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.711 |
| FDAMDD | 0.686 | Skin Sensitization | 0.594 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.969 | IGC50 | 3.954 |
| LC50FM | 0.444 | LC50DM | 2.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.399 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.676 | NR-Aromatase | 0.116 |
| NR-ER | 0.408 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.219 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.13 |
| SR-MMP | 0.303 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.