Compound information
- Natural Products
- ZC2875166
- Molecular Formula
- C21H24ClN3O
- Molecular Weight
- 369.160790068 g/mol
- Structure
-
- IUPAC Name
- (5S)-1-[(4-chlorophenyl)methyl]-N-phenyl-1,7-diazaspiro[4.4]nonane-7-carboxamide
- InChI
- InChI=1S/C21H24ClN3O/c22-18-9-7-17(8-10-18)15-25-13-4-11-21(25)12-14-24(16-21)20(26)23-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2,(H,23,26)/t21-/m0/s1
- InChI Key
- OTDVIMPNVSQIBT-NRFANRHFSA-N
- SMILES
- O=C(Nc1ccccc1)N1CC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1
- Source
- ZINC000096089462
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.448 |
| LogS | -4.618 | LogD | 3.889 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.148 |
| HIA | 0.972 | F20 % | 0.992 |
| F30 % | 0.925 | Caco-2 | -5.035 |
| MDCK | -5.249 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.262 | PPB | 94.024 |
| VD | 1.605 | Fu | 1.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.197 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.79 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.942 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.087 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 13.081 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.578 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.903 |
| FDAMDD | 0.535 | Skin Sensitization | 0.806 |
| Carcinogenicity | 0.294 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.015 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 3.893 |
| LC50FM | -2.623 | LC50DM | -5.511 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.345 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.622 | NR-Aromatase | 0.086 |
| NR-ER | 0.41 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.156 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.474 | SR-HSE | 0.142 |
| SR-MMP | 0.213 | SR-p53 | 0.251 |
Similar covalent drugs
No similar covalent drugs found for this compound.