Compound information
- Natural Products
- ZC1015048
- Molecular Formula
- C17H25N3O4S
- Molecular Weight
- 367.15657728 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-(3,9-diazaspiro[5.5]undecan-3-ylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C17H25N3O4S/c1-24-16(21)19-14-2-4-15(5-3-14)25(22,23)20-12-8-17(9-13-20)6-10-18-11-7-17/h2-5,18H,6-13H2,1H3,(H,19,21)
- InChI Key
- DEFFUAVTWAKYPQ-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CCNCC3)CC2)cc1
- Source
- ZINC000225427236
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 1.443 |
| LogS | -2.673 | LogD | 1.52 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.084 | Pgp substrate | 0.969 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.463 | Caco-2 | -4.944 |
| MDCK | -5.465 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 82.977 |
| VD | 1.312 | Fu | 0.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.719 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.409 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.001 | CYP3A4 substrate | 0.906 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.488 | CL | 7.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 0.305 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.226 |
| FDAMDD | 0.549 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.537 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.16 | IGC50 | 2.728 |
| LC50FM | 2.047 | LC50DM | -1.249 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.022 | NR-Aromatase | 0.385 |
| NR-ER | 0.444 | NR-ER-LBD | 0.406 |
| NR-PPAR-gamma | 0.151 | SR-ARE | 0.296 |
| SR-ATAD5 | 0.352 | SR-HSE | 0.089 |
| SR-MMP | 0.043 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.