Compound information
- Natural Products
- ZC497398
- Molecular Formula
- C14H21N3O3S2
- Molecular Weight
- 343.102433532 g/mol
- Structure
-
- IUPAC Name
- 4-ethylsulfonyl-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H21N3O3S2/c1-3-22(19,20)17-10-8-16(9-11-17)14(18)15-12-6-4-5-7-13(12)21-2/h4-7H,3,8-11H2,1-2H3,(H,15,18)
- InChI Key
- SHTJFNNWHVCPJE-UHFFFAOYSA-N
- SMILES
- CCS(=O)(=O)N1CCN(C(=O)Nc2ccccc2SC)CC1
- Source
- ZINC000069631488
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 22 | Ring Count | 2 |
Heteroatom Count | 8 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 69.72 Å2 | LogP | 1.789 |
LogS | -3.486 | LogD | 2.208 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.074 | Pgp substrate | 0.998 |
HIA | 0.84 | F20 % | 0.983 |
F30 % | 0.822 | Caco-2 | -4.862 |
MDCK | -4.776 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.867 | PPB | 87.153 |
VD | 0.77 | Fu | 0.863 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.789 | CYP1A2 substrate | 0.577 |
CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.64 |
CYP2C19 inhibitor | 0.069 | CYP2C19 substrate | 0.795 |
CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.043 |
CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.009 |
CYP2D6 substrate | 0.672 | CYP2E1 substrate | 0.475 |
CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.998 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.674 | CL | 5.553 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.286 | Hepatotoxicity | 0.873 |
Mutagenicity | 0.545 | Rat Oral Acute Toxicity | 0.687 |
FDAMDD | 0.239 | Skin Sensitization | 0.378 |
Carcinogenicity | 0.866 | Eye Corrosion | 0.001 |
Eye Irritation | 0.005 | Respiratory Toxicity | 0.382 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.11 | IGC50 | 1.957 |
LC50FM | 1.682 | LC50DM | 0.51 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.197 | NR-AR-LBD | 0.32 |
NR-AhR | 0.678 | NR-Aromatase | 0.033 |
NR-ER | 0.331 | NR-ER-LBD | 0.343 |
NR-PPAR-gamma | 0.161 | SR-ARE | 0.894 |
SR-ATAD5 | 0.415 | SR-HSE | 0.841 |
SR-MMP | 0.04 | SR-p53 | 0.147 |
Similar covalent drugs
No similar covalent drugs found for this compound.