Compound information

Natural Products
ZC1032867
Molecular Formula
C17H26N2O4S
Molecular Weight
354.161328312 g/mol
Structure
IUPAC Name
ethyl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O4S/c1-5-23-16(20)18-10-12-19(13-11-18)24(21,22)15-8-6-14(7-9-15)17(2,3)4/h6-9H,5,10-13H2,1-4H3
InChI Key
IKRJTIJUCQTEAE-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
Source
ZINC000001073012

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.337
LogS -4.167 LogD 3.434


Absorption

Property Value Property Value
Pgp inhibitor 0.053 Pgp substrate 0.975
HIA 0.976 F20 % 0.906
F30 % 0.851 Caco-2 -4.393
MDCK -4.709


Distribution

Property Value Property Value
BBB Penetration 0.174 PPB 94.666
VD 1.815 Fu 0.644


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.098 CYP1A2 substrate 0.417
CYP2A6 substrate 0.6 CYP2B6 substrate 0.674
CYP2C19 inhibitor 0.892 CYP2C19 substrate 0.672
CYP2C8 substrate 0.537 CYP2C9 inhibitor 0.636
CYP2C9 substrate 0.995 CYP2D6 inhibitor 0.069
CYP2D6 substrate 0.397 CYP2E1 substrate 0.491
CYP3A4 inhibitor 0.079 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.244 CL 6.735


Toxicity

Property Value Property Value
hERG Blockers 0.587 Hepatotoxicity 0.758
Mutagenicity 0.227 Rat Oral Acute Toxicity 0.215
FDAMDD 0.42 Skin Sensitization 0.0
Carcinogenicity 0.898 Eye Corrosion 0.006
Eye Irritation 0.079 Respiratory Toxicity 0.807


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.603 IGC50 3.443
LC50FM 3.043 LC50DM 3.897


Tox21 Pathway

Property Value Property Value
NR-AR 0.23 NR-AR-LBD 0.289
NR-AhR 0.028 NR-Aromatase 0.411
NR-ER 0.235 NR-ER-LBD 0.403
NR-PPAR-gamma 0.15 SR-ARE 0.727
SR-ATAD5 0.393 SR-HSE 0.092
SR-MMP 0.043 SR-p53 0.03


Similar covalent inhibitors

CI001201

Similarity Score: 0.61

CI000266

Similarity Score: 0.53

CI001194

Similarity Score: 0.53

CI001195

Similarity Score: 0.53

CI001191

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.