Compound information
- Natural Products
- ZC2323954
- Molecular Formula
- C20H20ClN3O3
- Molecular Weight
- 385.11931918 g/mol
- Structure
-
- IUPAC Name
- (5S)-N-[4-(3-chlorophenoxy)phenyl]-8-oxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
- InChI
- InChI=1S/C20H20ClN3O3/c21-14-2-1-3-17(10-14)27-16-6-4-15(5-7-16)23-19(26)24-9-8-20(13-24)11-18(25)22-12-20/h1-7,10H,8-9,11-13H2,(H,22,25)(H,23,26)/t20-/m0/s1
- InChI Key
- CPPHBJFQJSQNCM-FQEVSTJZSA-N
- SMILES
- O=C1C[C@@]2(CCN(C(=O)Nc3ccc(Oc4cccc(Cl)c4)cc3)C2)CN1
- Source
- ZINC000278976881
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 3.443 |
| LogS | -5.411 | LogD | 3.126 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.08 |
| HIA | 0.97 | F20 % | 0.909 |
| F30 % | 0.207 | Caco-2 | -5.16 |
| MDCK | -5.616 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.649 | PPB | 93.164 |
| VD | 1.014 | Fu | 2.102 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.355 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.752 | CYP2B6 substrate | 0.791 |
| CYP2C19 inhibitor | 0.164 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.659 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.678 |
| CYP3A4 inhibitor | 0.567 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 5.148 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.696 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.846 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.596 | Skin Sensitization | 0.929 |
| Carcinogenicity | 0.479 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.416 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.178 | IGC50 | 3.79 |
| LC50FM | -1.542 | LC50DM | -2.675 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.794 | NR-Aromatase | 0.155 |
| NR-ER | 0.722 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.897 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.158 |
| SR-MMP | 0.662 | SR-p53 | 0.676 |
Similar covalent drugs
No similar covalent drugs found for this compound.