Compound information
- Natural Products
- ZC1892421
- Molecular Formula
- C17H19NO4S
- Molecular Weight
- 333.103479088 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-(p-tolylsulfonyl)ethyl]carbamate
- InChI
- InChI=1S/C17H19NO4S/c1-13-8-10-16(11-9-13)23(20,21)14(2)18-17(19)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1
- InChI Key
- BWWOIRRCADHIIS-AWEZNQCLSA-N
- SMILES
- Cc1ccc(S(=O)(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000001384183
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.47 Å2 | LogP | 2.886 |
| LogS | -4.369 | LogD | 2.993 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.972 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.793 | Caco-2 | -4.681 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 81.252 |
| VD | 0.36 | Fu | 1.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.402 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.973 |
| CYP2C8 substrate | 0.906 | CYP2C9 inhibitor | 0.794 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.269 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.331 | CL | 1.731 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.16 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.284 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.589 | IGC50 | 3.862 |
| LC50FM | 3.564 | LC50DM | 5.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.006 | NR-Aromatase | 0.046 |
| NR-ER | 0.266 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.044 |
| SR-MMP | 0.018 | SR-p53 | 0.01 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.