Compound information

Natural Products
ZC565603
Molecular Formula
C15H22N2O5S
Molecular Weight
342.124942804 g/mol
Structure
IUPAC Name
ethyl 4-(4-ethoxyphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H22N2O5S/c1-3-21-13-5-7-14(8-6-13)23(19,20)17-11-9-16(10-12-17)15(18)22-4-2/h5-8H,3-4,9-12H2,1-2H3
InChI Key
GUVOARYYPAWPHZ-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
Source
ZINC000000617033

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 76.15 Å2 LogP 2.138
LogS -3.332 LogD 2.777


Absorption

Property Value Property Value
Pgp inhibitor 0.046 Pgp substrate 0.023
HIA 0.976 F20 % 0.979
F30 % 0.822 Caco-2 -4.327
MDCK -4.778


Distribution

Property Value Property Value
BBB Penetration 0.658 PPB 69.738
VD 1.521 Fu 0.748


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.121 CYP1A2 substrate 0.528
CYP2A6 substrate 0.753 CYP2B6 substrate 0.721
CYP2C19 inhibitor 0.627 CYP2C19 substrate 0.831
CYP2C8 substrate 0.613 CYP2C9 inhibitor 0.7
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.665 CYP2E1 substrate 0.63
CYP3A4 inhibitor 0.056 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.422 CL 5.304


Toxicity

Property Value Property Value
hERG Blockers 0.422 Hepatotoxicity 0.608
Mutagenicity 0.122 Rat Oral Acute Toxicity 0.296
FDAMDD 0.056 Skin Sensitization 0.0
Carcinogenicity 0.496 Eye Corrosion 0.002
Eye Irritation 0.011 Respiratory Toxicity 0.11


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.54 IGC50 3.064
LC50FM 2.663 LC50DM 0.384


Tox21 Pathway

Property Value Property Value
NR-AR 0.323 NR-AR-LBD 0.367
NR-AhR 0.076 NR-Aromatase 0.092
NR-ER 0.35 NR-ER-LBD 0.406
NR-PPAR-gamma 0.132 SR-ARE 0.592
SR-ATAD5 0.305 SR-HSE 0.081
SR-MMP 0.018 SR-p53 0.03


Similar covalent inhibitors

CI001201

Similarity Score: 0.62

CI001194

Similarity Score: 0.54

CI001195

Similarity Score: 0.53

CI000266

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.