Compound information

Natural Products
ZC2393230
Molecular Formula
C21H26N2O4S
Molecular Weight
402.161328312 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-phenylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C21H26N2O4S/c1-21(2,3)27-20(24)22-13-15-23(16-14-22)28(25,26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3
InChI Key
ZGUNQUJEAHVNCA-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
Source
ZINC000044606434

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 4.045
LogS -5.681 LogD 4.355


Absorption

Property Value Property Value
Pgp inhibitor 0.044 Pgp substrate 0.56
HIA 0.969 F20 % 0.994
F30 % 0.97 Caco-2 -4.466
MDCK -4.853


Distribution

Property Value Property Value
BBB Penetration 0.101 PPB 92.539
VD 1.548 Fu 1.194


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.409 CYP1A2 substrate 0.468
CYP2A6 substrate 0.514 CYP2B6 substrate 0.74
CYP2C19 inhibitor 0.86 CYP2C19 substrate 0.85
CYP2C8 substrate 0.619 CYP2C9 inhibitor 0.759
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.01
CYP2D6 substrate 0.92 CYP2E1 substrate 0.929
CYP3A4 inhibitor 0.171 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.134 CL 6.09


Toxicity

Property Value Property Value
hERG Blockers 0.968 Hepatotoxicity 0.903
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.229
FDAMDD 0.095 Skin Sensitization 0.0
Carcinogenicity 0.89 Eye Corrosion 0.002
Eye Irritation 0.023 Respiratory Toxicity 0.079


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.008 IGC50 4.472
LC50FM 3.203 LC50DM 2.193


Tox21 Pathway

Property Value Property Value
NR-AR 0.221 NR-AR-LBD 0.34
NR-AhR 0.086 NR-Aromatase 0.671
NR-ER 0.354 NR-ER-LBD 0.531
NR-PPAR-gamma 0.213 SR-ARE 0.822
SR-ATAD5 0.429 SR-HSE 0.106
SR-MMP 0.093 SR-p53 0.029


Similar covalent inhibitors

CI000266

Similarity Score: 0.68

CI001193

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CI001111

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CI001182

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CI001155

Similarity Score: 0.60

CI001181

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CI001183

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CI001184

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CI001185

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CI001188

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CI001189

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CI001191

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CI001192

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CI001186

Similarity Score: 0.57

CI001187

Similarity Score: 0.57

CI001190

Similarity Score: 0.57

CI001105

Similarity Score: 0.53

CI001177

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.