Compound information
- Natural Products
- ZC1445583
- Molecular Formula
- C20H25N5O
- Molecular Weight
- 351.20591042 g/mol
- Structure
-
- IUPAC Name
- 8-benzyl-N-pyridazin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxamide
- InChI
- InChI=1S/C20H25N5O/c26-19(23-18-6-10-21-22-14-18)25-13-9-20(16-25)7-11-24(12-8-20)15-17-4-2-1-3-5-17/h1-6,10,14H,7-9,11-13,15-16H2,(H,21,23,26)
- InChI Key
- GQVIDPHVINHDED-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccnnc1)N1CCC2(CCN(Cc3ccccc3)CC2)C1
- Source
- ZINC000297352223
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 | 61.36 Å2 | LogP | 2.014 |
| LogS | -3.596 | LogD | 2.039 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.738 | Pgp substrate | 0.069 |
| HIA | 0.954 | F20 % | 0.927 |
| F30 % | 0.754 | Caco-2 | -4.924 |
| MDCK | -5.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 72.057 |
| VD | 1.433 | Fu | 0.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.784 |
| CYP2C19 inhibitor | 0.193 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.327 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.916 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.128 |
| CYP3A4 inhibitor | 0.28 | CYP3A4 substrate | 0.881 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 7.928 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.618 | Hepatotoxicity | 0.219 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.657 |
| FDAMDD | 0.786 | Skin Sensitization | 0.874 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.524 | IGC50 | 3.428 |
| LC50FM | 0.01 | LC50DM | -2.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.445 | NR-Aromatase | 0.044 |
| NR-ER | 0.422 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.169 |
| SR-MMP | 0.053 | SR-p53 | 0.044 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.