Compound information

Natural Products
ZC1856249
Molecular Formula
C19H30N2O4S
Molecular Weight
382.19262844 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C19H30N2O4S/c1-6-15(2)16-7-9-17(10-8-16)26(23,24)21-13-11-20(12-14-21)18(22)25-19(3,4)5/h7-10,15H,6,11-14H2,1-5H3/t15-/m0/s1
InChI Key
QLQPWQOARWMQDI-HNNXBMFYSA-N
SMILES
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
Source
ZINC000017078165

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.976
LogS -5.02 LogD 3.79


Absorption

Property Value Property Value
Pgp inhibitor 0.143 Pgp substrate 0.228
HIA 0.966 F20 % 0.992
F30 % 0.973 Caco-2 -4.446
MDCK -4.983


Distribution

Property Value Property Value
BBB Penetration 0.791 PPB 94.831
VD 2.36 Fu 1.138


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.396
CYP2A6 substrate 0.725 CYP2B6 substrate 0.664
CYP2C19 inhibitor 0.733 CYP2C19 substrate 0.874
CYP2C8 substrate 0.621 CYP2C9 inhibitor 0.818
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.103
CYP2D6 substrate 0.955 CYP2E1 substrate 0.673
CYP3A4 inhibitor 0.738 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.215 CL 7.946


Toxicity

Property Value Property Value
hERG Blockers 0.962 Hepatotoxicity 0.811
Mutagenicity 0.043 Rat Oral Acute Toxicity 0.254
FDAMDD 0.13 Skin Sensitization 0.0
Carcinogenicity 0.847 Eye Corrosion 0.01
Eye Irritation 0.015 Respiratory Toxicity 0.793


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.756 IGC50 3.686
LC50FM 3.298 LC50DM 2.996


Tox21 Pathway

Property Value Property Value
NR-AR 0.192 NR-AR-LBD 0.273
NR-AhR 0.015 NR-Aromatase 0.762
NR-ER 0.238 NR-ER-LBD 0.431
NR-PPAR-gamma 0.147 SR-ARE 0.749
SR-ATAD5 0.391 SR-HSE 0.09
SR-MMP 0.09 SR-p53 0.028


Similar covalent inhibitors

CI000266

Similarity Score: 0.63

CI001193

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CI001191

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CI001111

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CI001182

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CI001192

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CI001155

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CI001181

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CI001183

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CI001184

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CI001185

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CI001190

Similarity Score: 0.56

CI001188

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CI001189

Similarity Score: 0.55

CI001186

Similarity Score: 0.53

CI001187

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.