Compound information

Natural Products
ZC1457940
Molecular Formula
C18H28N2O4S
Molecular Weight
368.176978376 g/mol
Structure
IUPAC Name
tert-butyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C18H28N2O4S/c1-13-11-14(2)16(15(3)12-13)25(22,23)20-9-7-19(8-10-20)17(21)24-18(4,5)6/h11-12H,7-10H2,1-6H3
InChI Key
SDPKHPFRFQIOOV-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
Source
ZINC000017075619

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 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 3.776
LogS -4.651 LogD 3.531


Absorption

Property Value Property Value
Pgp inhibitor 0.982 Pgp substrate 0.019
HIA 0.981 F20 % 0.084
F30 % 0.936 Caco-2 -5.237
MDCK -4.571


Distribution

Property Value Property Value
BBB Penetration 0.893 PPB 96.237
VD 3.197 Fu 0.682


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.649
CYP2A6 substrate 0.621 CYP2B6 substrate 0.618
CYP2C19 inhibitor 0.856 CYP2C19 substrate 0.727
CYP2C8 substrate 0.559 CYP2C9 inhibitor 0.095
CYP2C9 substrate 0.968 CYP2D6 inhibitor 0.091
CYP2D6 substrate 0.369 CYP2E1 substrate 0.594
CYP3A4 inhibitor 0.527 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.62 CL 6.798


Toxicity

Property Value Property Value
hERG Blockers 0.113 Hepatotoxicity 0.993
Mutagenicity 0.97 Rat Oral Acute Toxicity 0.099
FDAMDD 0.097 Skin Sensitization 0.058
Carcinogenicity 0.979 Eye Corrosion 0.016
Eye Irritation 0.123 Respiratory Toxicity 0.354


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.804 IGC50 4.169
LC50FM 3.259 LC50DM 4.218


Tox21 Pathway

Property Value Property Value
NR-AR 0.252 NR-AR-LBD 0.26
NR-AhR 0.014 NR-Aromatase 0.856
NR-ER 0.237 NR-ER-LBD 0.373
NR-PPAR-gamma 0.128 SR-ARE 0.758
SR-ATAD5 0.368 SR-HSE 0.094
SR-MMP 0.015 SR-p53 0.046


Similar covalent inhibitors

CI000266

Similarity Score: 0.54

CI001198

Similarity Score: 0.54

CI001193

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.