Chemoinformaics analysis of Benzo(c)(2,7)naphthyridin-4(3H)-one


Molecular Weight 196.209 nRot 0
Heavy Atom Molecular Weight 188.145 nRig 17
Exact Molecular Weight 196.064 nRing 3
Solubility: LogS -3.541 nHRing 2
Solubility: LogP 1.855 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 14
No. of Oxygen atom 1 No. of Arom Bond 16
nHA 2 APOL 28.3763
nHD 1 BPOL 10.6037
QED 0.559
Synth 2.114
Natural Product Likeliness -0.392
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.067
CACO-2 -4.597
MDCK 0.0000191
BBB 0.569
PPB 0.683215
VDSS 1.043
FU 0.187262
CYP1A2-inh 0.976
CYP1A2-sub 0.516
CYP2c19-inh 0.336
CYP2c19-sub 0.171
CYP2c9-inh 0.065
CYP2c9-sub 0.765
CYP2d6-inh 0.141
CYP2d6-sub 0.772
CYP3a4-inh 0.098
CYP3a4-sub 0.108
CL 5.665
T12 0.6
hERG 0.089
Ames 0.724
ROA 0.933
SkinSen 0.545
Carcinogencity 0.543
EI 0.941
Respiratory 0.979
NR-Aromatase 0.855
Antiviral No
Prediction 0.599578