Compound information
- Natural Products
- ZC1891541
- Molecular Formula
- C17H19NO4S
- Molecular Weight
- 333.103479088 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-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-/m1/s1
- InChI Key
- BWWOIRRCADHIIS-CQSZACIVSA-N
- SMILES
- Cc1ccc(S(=O)(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
- Source
- ZINC000001384184
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 | 3.026 |
| LogS | -4.391 | LogD | 2.919 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.966 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.928 | Caco-2 | -4.479 |
| MDCK | -4.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 77.461 |
| VD | 0.55 | Fu | 1.117 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.44 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.911 | CYP2C9 inhibitor | 0.987 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.691 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.25 | CL | 0.974 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.196 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 3.848 |
| LC50FM | 3.619 | LC50DM | 5.439 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.005 | NR-Aromatase | 0.044 |
| NR-ER | 0.253 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.19 | SR-ARE | 0.206 |
| SR-ATAD5 | 0.233 | SR-HSE | 0.034 |
| SR-MMP | 0.036 | SR-p53 | 0.012 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.