Compound information

Natural Products
ZC518681
Molecular Formula
C14H21N3O4S
Molecular Weight
327.125277152 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-pyridylsulfonyl)piperazine-1-carboxylate
InChI
InChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16-8-10-17(11-9-16)22(19,20)12-4-6-15-7-5-12/h4-7H,8-11H2,1-3H3
InChI Key
VWKPIOUCWXYBSO-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccncc2)CC1
Source
ZINC001190853460

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 79.81 Å2 LogP 1.027
LogS -1.505 LogD 1.996


Absorption

Property Value Property Value
Pgp inhibitor 0.038 Pgp substrate 0.065
HIA 0.965 F20 % 0.989
F30 % 0.956 Caco-2 -4.575
MDCK -4.724


Distribution

Property Value Property Value
BBB Penetration 0.669 PPB 81.31
VD 1.111 Fu 0.311


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.023 CYP1A2 substrate 0.406
CYP2A6 substrate 0.658 CYP2B6 substrate 0.696
CYP2C19 inhibitor 0.893 CYP2C19 substrate 0.764
CYP2C8 substrate 0.573 CYP2C9 inhibitor 0.537
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.008
CYP2D6 substrate 0.773 CYP2E1 substrate 0.876
CYP3A4 inhibitor 0.211 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.643 CL 6.498


Toxicity

Property Value Property Value
hERG Blockers 0.65 Hepatotoxicity 0.973
Mutagenicity 0.193 Rat Oral Acute Toxicity 0.528
FDAMDD 0.125 Skin Sensitization 0.0
Carcinogenicity 0.537 Eye Corrosion 0.006
Eye Irritation 0.068 Respiratory Toxicity 0.524


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.867 IGC50 2.463
LC50FM 2.01 LC50DM 2.71


Tox21 Pathway

Property Value Property Value
NR-AR 0.213 NR-AR-LBD 0.252
NR-AhR 0.122 NR-Aromatase 0.682
NR-ER 0.237 NR-ER-LBD 0.361
NR-PPAR-gamma 0.126 SR-ARE 0.691
SR-ATAD5 0.352 SR-HSE 0.082
SR-MMP 0.014 SR-p53 0.028


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CI000266

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CI001193

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CI001111

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CI001182

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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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CI001188

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CI001189

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CI001191

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CI001192

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CI001177

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CI001186

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CI001187

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CI001190

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CI001105

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Similar covalent drugs

No similar covalent drugs found for this compound.