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 inhibitors

CI000683

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.