Compound information
- Natural Products
- ZC3135647
- Molecular Formula
- C22H26ClN3O
- Molecular Weight
- 383.176440132 g/mol
- Structure
-
- IUPAC Name
- (5S)-1-[(4-chlorophenyl)methyl]-N-phenyl-1,9-diazaspiro[4.5]decane-9-carboxamide
- InChI
- InChI=1S/C22H26ClN3O/c23-19-10-8-18(9-11-19)16-26-15-5-13-22(26)12-4-14-25(17-22)21(27)24-20-6-2-1-3-7-20/h1-3,6-11H,4-5,12-17H2,(H,24,27)/t22-/m1/s1
- InChI Key
- AIHATYLWQGRURD-JOCHJYFZSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCC[C@@]2(CCCN2Cc2ccc(Cl)cc2)C1
- Source
- ZINC000096214632
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 | 4.76 |
| LogS | -4.924 | LogD | 4.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.139 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.919 | Caco-2 | -4.914 |
| MDCK | -5.31 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.347 | PPB | 94.472 |
| VD | 1.676 | Fu | 1.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.206 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.811 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.611 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.876 | CYP2C9 inhibitor | 0.674 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.945 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.269 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 11.52 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.538 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.838 |
| FDAMDD | 0.543 | Skin Sensitization | 0.79 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.508 | IGC50 | 4.107 |
| LC50FM | -1.752 | LC50DM | -4.707 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.358 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.636 | NR-Aromatase | 0.11 |
| NR-ER | 0.427 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.168 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.474 | SR-HSE | 0.182 |
| SR-MMP | 0.386 | SR-p53 | 0.237 |
Similar covalent drugs
No similar covalent drugs found for this compound.