Compound information
- Natural Products
- ZC2257101
- Molecular Formula
- C21H26N4O
- Molecular Weight
- 350.210661452 g/mol
- Structure
-
- IUPAC Name
- (5S)-N-phenyl-1-(3-pyridylmethyl)-1,9-diazaspiro[4.5]decane-9-carboxamide
- InChI
- InChI=1S/C21H26N4O/c26-20(23-19-8-2-1-3-9-19)24-13-5-10-21(17-24)11-6-14-25(21)16-18-7-4-12-22-15-18/h1-4,7-9,12,15H,5-6,10-11,13-14,16-17H2,(H,23,26)/t21-/m1/s1
- InChI Key
- OSFDRNWAWDBANT-OAQYLSRUSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC[C@@]2(CCCN2Cc2cccnc2)C1
- Source
- ZINC000096214626
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.057 |
| LogS | -2.771 | LogD | 2.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.923 | Pgp substrate | 0.088 |
| HIA | 0.969 | F20 % | 0.987 |
| F30 % | 0.881 | Caco-2 | -4.895 |
| MDCK | -5.395 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.384 | PPB | 77.611 |
| VD | 1.374 | Fu | 0.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.34 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.783 |
| CYP2C19 inhibitor | 0.398 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.794 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.493 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.954 |
| CYP3A4 inhibitor | 0.759 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 14.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.616 | Hepatotoxicity | 0.174 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.906 |
| FDAMDD | 0.621 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.095 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.332 | IGC50 | 3.307 |
| LC50FM | -2.017 | LC50DM | -6.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.347 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.66 | NR-Aromatase | 0.096 |
| NR-ER | 0.424 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.216 |
| SR-MMP | 0.044 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.