Compound information
- Natural Products
- ZC3138425
- Molecular Formula
- C22H26ClN3O
- Molecular Weight
- 383.176440132 g/mol
- Structure
-
- IUPAC Name
- (5S)-1-[(3-chlorophenyl)methyl]-N-phenyl-1,9-diazaspiro[4.5]decane-9-carboxamide
- InChI
- InChI=1S/C22H26ClN3O/c23-19-8-4-7-18(15-19)16-26-14-6-12-22(26)11-5-13-25(17-22)21(27)24-20-9-2-1-3-10-20/h1-4,7-10,15H,5-6,11-14,16-17H2,(H,24,27)/t22-/m1/s1
- InChI Key
- NGUHJQYADNCEEH-JOCHJYFZSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC[C@@]2(CCCN2Cc2cccc(Cl)c2)C1
- Source
- ZINC000096214624
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 4.751 |
| LogS | -5.013 | LogD | 4.155 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.129 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.959 | Caco-2 | -4.854 |
| MDCK | -5.217 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.413 | PPB | 96.977 |
| VD | 1.517 | Fu | 1.554 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.966 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.896 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.973 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.609 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.403 | CL | 11.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.633 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.821 |
| FDAMDD | 0.58 | Skin Sensitization | 0.838 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.47 | IGC50 | 4.043 |
| LC50FM | -0.126 | LC50DM | -4.343 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.604 | NR-Aromatase | 0.085 |
| NR-ER | 0.438 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.174 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.161 |
| SR-MMP | 0.287 | SR-p53 | 0.195 |
Similar covalent drugs
No similar covalent drugs found for this compound.