Compound information

Natural Products
ZC396721
Molecular Formula
C13H19N3O
Molecular Weight
233.152812228 g/mol
Structure
IUPAC Name
4-benzyl-N-methyl-piperazine-1-carboxamide
InChI
InChI=1S/C13H19N3O/c1-14-13(17)16-9-7-15(8-10-16)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
InChI Key
RAFZURSHZOSXAA-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCN(Cc2ccccc2)CC1
Source
ZINC000012651903

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 17 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 0.789
LogS -0.486 LogD 1.123


Absorption

Property Value Property Value
Pgp inhibitor 0.057 Pgp substrate 0.991
HIA 0.063 F20 % 0.93
F30 % 0.273 Caco-2 -4.77
MDCK -5.449


Distribution

Property Value Property Value
BBB Penetration 0.988 PPB 58.455
VD 1.003 Fu 0.114


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.717
CYP2A6 substrate 0.906 CYP2B6 substrate 0.813
CYP2C19 inhibitor 0.47 CYP2C19 substrate 0.829
CYP2C8 substrate 0.63 CYP2C9 inhibitor 0.032
CYP2C9 substrate 0.903 CYP2D6 inhibitor 0.371
CYP2D6 substrate 0.997 CYP2E1 substrate 0.726
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.985


Excretion

Property Value Property Value
T1/2 0.758 CL 5.503


Toxicity

Property Value Property Value
hERG Blockers 0.042 Hepatotoxicity 0.131
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.687
FDAMDD 0.266 Skin Sensitization 0.957
Carcinogenicity 0.147 Eye Corrosion 0.005
Eye Irritation 0.019 Respiratory Toxicity 0.51


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.119 IGC50 2.681
LC50FM 2.338 LC50DM -2.709


Tox21 Pathway

Property Value Property Value
NR-AR 0.38 NR-AR-LBD 0.186
NR-AhR 0.008 NR-Aromatase 0.014
NR-ER 0.274 NR-ER-LBD 0.288
NR-PPAR-gamma 0.136 SR-ARE 0.241
SR-ATAD5 0.329 SR-HSE 0.093
SR-MMP 0.007 SR-p53 0.024


Similar covalent inhibitors

CI002763

Similarity Score: 0.55

CI003464

Similarity Score: 0.52

CI003465

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.