Compound information

Natural Products
ZC1435706
Molecular Formula
C17H26N2O4S
Molecular Weight
354.161328312 g/mol
Structure
IUPAC Name
tert-butyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O4S/c1-13-6-7-14(2)15(12-13)24(21,22)19-10-8-18(9-11-19)16(20)23-17(3,4)5/h6-7,12H,8-11H2,1-5H3
InChI Key
LWZUTCMNVZXFLK-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
Source
ZINC000017073344

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.171
LogS -4.28 LogD 3.669


Absorption

Property Value Property Value
Pgp inhibitor 0.179 Pgp substrate 0.032
HIA 0.973 F20 % 0.987
F30 % 0.976 Caco-2 -4.465
MDCK -4.752


Distribution

Property Value Property Value
BBB Penetration 0.894 PPB 97.012
VD 2.584 Fu 0.898


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.096 CYP1A2 substrate 0.578
CYP2A6 substrate 0.692 CYP2B6 substrate 0.703
CYP2C19 inhibitor 0.961 CYP2C19 substrate 0.804
CYP2C8 substrate 0.667 CYP2C9 inhibitor 0.622
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.05
CYP2D6 substrate 0.791 CYP2E1 substrate 0.892
CYP3A4 inhibitor 0.478 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.473 CL 7.53


Toxicity

Property Value Property Value
hERG Blockers 0.881 Hepatotoxicity 0.947
Mutagenicity 0.679 Rat Oral Acute Toxicity 0.073
FDAMDD 0.081 Skin Sensitization 0.001
Carcinogenicity 0.978 Eye Corrosion 0.013
Eye Irritation 0.088 Respiratory Toxicity 0.142


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.706 IGC50 3.732
LC50FM 3.091 LC50DM 2.988


Tox21 Pathway

Property Value Property Value
NR-AR 0.246 NR-AR-LBD 0.276
NR-AhR 0.024 NR-Aromatase 0.747
NR-ER 0.247 NR-ER-LBD 0.372
NR-PPAR-gamma 0.132 SR-ARE 0.742
SR-ATAD5 0.372 SR-HSE 0.07
SR-MMP 0.016 SR-p53 0.032


Similar covalent inhibitors

CI001198

Similarity Score: 0.57

CI000266

Similarity Score: 0.55

CI001193

Similarity Score: 0.52

CI001200

Similarity Score: 0.52

CI001199

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.