Compound information

Natural Products
ZC1423254
Molecular Formula
C17H26N2O4S
Molecular Weight
354.161328312 g/mol
Structure
IUPAC Name
ethyl 4-[4-[(1R)-1-methylpropyl]phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C17H26N2O4S/c1-4-14(3)15-6-8-16(9-7-15)24(21,22)19-12-10-18(11-13-19)17(20)23-5-2/h6-9,14H,4-5,10-13H2,1-3H3/t14-/m1/s1
InChI Key
SCBIEHQFFHLZDZ-CQSZACIVSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc([C@H](C)CC)cc2)CC1
Source
ZINC000054363072

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.421
LogS -4.389 LogD 3.264


Absorption

Property Value Property Value
Pgp inhibitor 0.036 Pgp substrate 0.684
HIA 0.976 F20 % 0.978
F30 % 0.881 Caco-2 -4.399
MDCK -4.718


Distribution

Property Value Property Value
BBB Penetration 0.573 PPB 82.428
VD 0.742 Fu 0.797


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.143 CYP1A2 substrate 0.524
CYP2A6 substrate 0.667 CYP2B6 substrate 0.667
CYP2C19 inhibitor 0.841 CYP2C19 substrate 0.866
CYP2C8 substrate 0.66 CYP2C9 inhibitor 0.848
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.048
CYP2D6 substrate 0.876 CYP2E1 substrate 0.473
CYP3A4 inhibitor 0.242 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.311 CL 7.01


Toxicity

Property Value Property Value
hERG Blockers 0.418 Hepatotoxicity 0.469
Mutagenicity 0.169 Rat Oral Acute Toxicity 0.246
FDAMDD 0.261 Skin Sensitization 0.0
Carcinogenicity 0.84 Eye Corrosion 0.002
Eye Irritation 0.009 Respiratory Toxicity 0.385


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.643 IGC50 3.257
LC50FM 2.73 LC50DM 2.611


Tox21 Pathway

Property Value Property Value
NR-AR 0.292 NR-AR-LBD 0.324
NR-AhR 0.058 NR-Aromatase 0.302
NR-ER 0.261 NR-ER-LBD 0.412
NR-PPAR-gamma 0.127 SR-ARE 0.661
SR-ATAD5 0.303 SR-HSE 0.083
SR-MMP 0.018 SR-p53 0.03


Similar covalent inhibitors

CI001201

Similarity Score: 0.58

CI001194

Similarity Score: 0.52

CI001195

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.