Compound information

Natural Products
ZC1416660
Molecular Formula
C17H26N2O4S
Molecular Weight
354.161328312 g/mol
Structure
IUPAC Name
ethyl 4-[4-[(1S)-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-/m0/s1
InChI Key
SCBIEHQFFHLZDZ-AWEZNQCLSA-N
SMILES
CCOC(=O)N1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1
Source
ZINC000054363075

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 3.373
LogS -4.261 LogD 3.135


Absorption

Property Value Property Value
Pgp inhibitor 0.068 Pgp substrate 0.858
HIA 0.974 F20 % 0.988
F30 % 0.893 Caco-2 -4.394
MDCK -4.806


Distribution

Property Value Property Value
BBB Penetration 0.555 PPB 91.717
VD 0.985 Fu 0.898


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.021 CYP1A2 substrate 0.527
CYP2A6 substrate 0.642 CYP2B6 substrate 0.677
CYP2C19 inhibitor 0.719 CYP2C19 substrate 0.9
CYP2C8 substrate 0.693 CYP2C9 inhibitor 0.928
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.07
CYP2D6 substrate 0.944 CYP2E1 substrate 0.462
CYP3A4 inhibitor 0.253 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.327 CL 6.501


Toxicity

Property Value Property Value
hERG Blockers 0.228 Hepatotoxicity 0.623
Mutagenicity 0.052 Rat Oral Acute Toxicity 0.38
FDAMDD 0.252 Skin Sensitization 0.0
Carcinogenicity 0.867 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.565


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.691 IGC50 3.157
LC50FM 3.021 LC50DM 2.504


Tox21 Pathway

Property Value Property Value
NR-AR 0.279 NR-AR-LBD 0.338
NR-AhR 0.052 NR-Aromatase 0.3
NR-ER 0.276 NR-ER-LBD 0.401
NR-PPAR-gamma 0.141 SR-ARE 0.608
SR-ATAD5 0.315 SR-HSE 0.088
SR-MMP 0.024 SR-p53 0.024


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.