Chemoinformaics analysis of (2-hydroxy-4(1H)-quinolinone)


Molecular Weight 207.204 nRot 1
Heavy Atom Molecular Weight 197.124 nRig 12
Exact Molecular Weight 207.07 nRing 2
Solubility: LogS -3.077 nHRing 1
Solubility: LogP 2.143 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 28.2989
nHD 1 BPOL 13.4511
QED 0.75
Synth 2.555
Natural Product Likeliness -0.568
NR-PPAR-gamma 0.198
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.015
CACO-2 -4.654
MDCK 0.0000236
BBB 0.262
PPB 0.842942
VDSS 0.695
FU 0.0663175
CYP1A2-inh 0.968
CYP1A2-sub 0.945
CYP2c19-inh 0.28
CYP2c19-sub 0.079
CYP2c9-inh 0.345
CYP2c9-sub 0.704
CYP2d6-inh 0.75
CYP2d6-sub 0.389
CYP3a4-inh 0.116
CYP3a4-sub 0.191
CL 2.468
T12 0.453
hERG 0.009
Ames 0.344
ROA 0.902
SkinSen 0.284
Carcinogencity 0.374
EI 0.551
Respiratory 0.919
NR-Aromatase 0.034
Antiviral No
Prediction 0.702128