Compound information

Natural Products
ZC802750
Molecular Formula
C17H20N4O
Molecular Weight
296.16371126 g/mol
Structure
IUPAC Name
4-benzyl-N-(3-pyridyl)piperazine-1-carboxamide
InChI
InChI=1S/C17H20N4O/c22-17(19-16-7-4-8-18-13-16)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,19,22)
InChI Key
AZXHTFWEBMZPRT-UHFFFAOYSA-N
SMILES
O=C(Nc1cccnc1)N1CCN(Cc2ccccc2)CC1
Source
ZINC000023652893

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 1.755
LogS -2.321 LogD 2.26


Absorption

Property Value Property Value
Pgp inhibitor 0.109 Pgp substrate 0.799
HIA 0.903 F20 % 0.969
F30 % 0.762 Caco-2 -4.816
MDCK -5.047


Distribution

Property Value Property Value
BBB Penetration 0.556 PPB 53.218
VD 1.075 Fu 0.631


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.072 CYP1A2 substrate 0.718
CYP2A6 substrate 0.834 CYP2B6 substrate 0.77
CYP2C19 inhibitor 0.672 CYP2C19 substrate 0.719
CYP2C8 substrate 0.744 CYP2C9 inhibitor 0.756
CYP2C9 substrate 0.314 CYP2D6 inhibitor 0.922
CYP2D6 substrate 0.995 CYP2E1 substrate 0.891
CYP3A4 inhibitor 0.059 CYP3A4 substrate 0.971


Excretion

Property Value Property Value
T1/2 0.842 CL 12.065


Toxicity

Property Value Property Value
hERG Blockers 0.344 Hepatotoxicity 0.324
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.803
FDAMDD 0.343 Skin Sensitization 0.978
Carcinogenicity 0.029 Eye Corrosion 0.002
Eye Irritation 0.009 Respiratory Toxicity 0.957


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.259 IGC50 3.146
LC50FM 1.906 LC50DM -3.065


Tox21 Pathway

Property Value Property Value
NR-AR 0.373 NR-AR-LBD 0.19
NR-AhR 0.656 NR-Aromatase 0.02
NR-ER 0.348 NR-ER-LBD 0.293
NR-PPAR-gamma 0.16 SR-ARE 0.797
SR-ATAD5 0.371 SR-HSE 0.153
SR-MMP 0.015 SR-p53 0.04


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Similar covalent drugs

No similar covalent drugs found for this compound.