Compound information
- Natural Products
- ZC1763794
- Molecular Formula
- C20H23N3O
- Molecular Weight
- 321.184112356 g/mol
- Structure
-
- IUPAC Name
- 2-benzyl-N-phenyl-2,7-diazaspiro[3.4]octane-7-carboxamide
- InChI
- InChI=1S/C20H23N3O/c24-19(21-18-9-5-2-6-10-18)23-12-11-20(16-23)14-22(15-20)13-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,24)
- InChI Key
- ZJPCTWQMASHWGQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC2(CN(Cc3ccccc3)C2)C1
- Source
- ZINC000096070784
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.261 |
| LogS | -4.226 | LogD | 3.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.128 |
| HIA | 0.961 | F20 % | 0.41 |
| F30 % | 0.143 | Caco-2 | -4.746 |
| MDCK | -4.771 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.906 | PPB | 83.529 |
| VD | 1.456 | Fu | 1.324 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.86 |
| CYP2C19 inhibitor | 0.165 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.139 |
| CYP2C9 substrate | 0.068 | CYP2D6 inhibitor | 0.944 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.115 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.743 | CL | 11.487 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.393 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.837 |
| FDAMDD | 0.308 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.079 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.523 | IGC50 | 4.017 |
| LC50FM | 3.849 | LC50DM | 0.54 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.568 | NR-Aromatase | 0.024 |
| NR-ER | 0.421 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.259 |
| SR-MMP | 0.218 | SR-p53 | 0.115 |
Similar covalent drugs
No similar covalent drugs found for this compound.