Compound information
- Natural Products
- ZC868371
- Molecular Formula
- C18H25N3O6S
- Molecular Weight
- 411.14640652 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[(3R)-3-(morpholine-4-carbonyl)-1-piperidyl]sulfonyl]phenyl]carbamate
- InChI
- InChI=1S/C18H25N3O6S/c1-26-18(23)19-15-4-6-16(7-5-15)28(24,25)21-8-2-3-14(13-21)17(22)20-9-11-27-12-10-20/h4-7,14H,2-3,8-13H2,1H3,(H,19,23)/t14-/m1/s1
- InChI Key
- MVTTWMCLOHVBDP-CQSZACIVSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1
- Source
- ZINC000001463545
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 105.25 Å2 | LogP | 0.912 |
| LogS | -2.445 | LogD | 1.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.603 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.376 | Caco-2 | -4.736 |
| MDCK | -5.094 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.186 | PPB | 83.755 |
| VD | 0.821 | Fu | 0.596 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.129 | CYP2C19 substrate | 0.757 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.174 |
| CYP2C9 substrate | 0.204 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.482 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.337 | CL | 4.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.788 |
| Mutagenicity | 0.107 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.226 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.211 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.067 | IGC50 | 2.162 |
| LC50FM | -6.661 | LC50DM | -5.051 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.061 | NR-Aromatase | 0.028 |
| NR-ER | 0.408 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.114 | SR-ARE | 0.733 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.085 |
| SR-MMP | 0.021 | SR-p53 | 0.091 |
Similar covalent drugs
No similar covalent drugs found for this compound.