Compound information
- Natural Products
- ZC1445065
- Molecular Formula
- C20H27N5O
- Molecular Weight
- 353.221560484 g/mol
- Structure
-
- IUPAC Name
- 2-benzyl-N-(1-methylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxamide
- InChI
- InChI=1S/C20H27N5O/c1-23-15-18(13-21-23)22-19(26)25-11-8-20(9-12-25)7-10-24(16-20)14-17-5-3-2-4-6-17/h2-6,13,15H,7-12,14,16H2,1H3,(H,22,26)
- InChI Key
- DUQGJUCLCTYLGS-UHFFFAOYSA-N
- SMILES
- Cn1cc(NC(=O)N2CCC3(CCN(Cc4ccccc4)C3)CC2)cn1
- Source
- ZINC000378303163
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 53.4 Å2 | LogP | 2.379 |
| LogS | -3.318 | LogD | 1.897 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.917 | Pgp substrate | 0.924 |
| HIA | 0.962 | F20 % | 0.877 |
| F30 % | 0.768 | Caco-2 | -5.109 |
| MDCK | -5.518 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.917 | PPB | 84.949 |
| VD | 1.224 | Fu | 0.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.879 | CYP2B6 substrate | 0.829 |
| CYP2C19 inhibitor | 0.029 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.093 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.423 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.127 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | 9.748 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.36 | Hepatotoxicity | 0.075 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.382 |
| FDAMDD | 0.696 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.423 | IGC50 | 3.03 |
| LC50FM | -3.819 | LC50DM | -5.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.414 | NR-Aromatase | 0.024 |
| NR-ER | 0.352 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.136 |
| SR-MMP | 0.021 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.