Compound information

Natural Products
ZC1430381
Molecular Formula
C19H22N2O4S
Molecular Weight
374.130028184 g/mol
Structure
IUPAC Name
ethyl 4-(4-phenylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H22N2O4S/c1-2-25-19(22)20-12-14-21(15-13-20)26(23,24)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3
InChI Key
SXKQSMPOVFFRQC-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
Source
ZINC000032594162

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.489
LogS -4.99 LogD 3.757


Absorption

Property Value Property Value
Pgp inhibitor 0.018 Pgp substrate 0.89
HIA 0.975 F20 % 0.99
F30 % 0.899 Caco-2 -4.348
MDCK -4.767


Distribution

Property Value Property Value
BBB Penetration 0.433 PPB 93.832
VD 0.73 Fu 1.343


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.611 CYP1A2 substrate 0.567
CYP2A6 substrate 0.595 CYP2B6 substrate 0.698
CYP2C19 inhibitor 0.643 CYP2C19 substrate 0.792
CYP2C8 substrate 0.667 CYP2C9 inhibitor 0.962
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.009
CYP2D6 substrate 0.789 CYP2E1 substrate 0.837
CYP3A4 inhibitor 0.061 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.211 CL 4.239


Toxicity

Property Value Property Value
hERG Blockers 0.687 Hepatotoxicity 0.668
Mutagenicity 0.012 Rat Oral Acute Toxicity 0.267
FDAMDD 0.26 Skin Sensitization 0.0
Carcinogenicity 0.75 Eye Corrosion 0.002
Eye Irritation 0.02 Respiratory Toxicity 0.031


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.748 IGC50 4.41
LC50FM 2.867 LC50DM -0.448


Tox21 Pathway

Property Value Property Value
NR-AR 0.247 NR-AR-LBD 0.396
NR-AhR 0.196 NR-Aromatase 0.182
NR-ER 0.443 NR-ER-LBD 0.485
NR-PPAR-gamma 0.224 SR-ARE 0.809
SR-ATAD5 0.345 SR-HSE 0.1
SR-MMP 0.031 SR-p53 0.032


Similar covalent inhibitors

CI001194

Similarity Score: 0.62

CI001195

Similarity Score: 0.61

CI001201

Similarity Score: 0.61

CI001108

Similarity Score: 0.53

CI001167

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.