Chemoinformaics analysis of Indolopyridoquinazoline


Molecular Weight 270.295 nRot 0
Heavy Atom Molecular Weight 260.215 nRig 25
Exact Molecular Weight 270.091 nRing 5
Solubility: LogS -5.421 nHRing 3
Solubility: LogP 3.265 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 21
No. of Oxygen atom 0 No. of Arom Bond 25
nHA 3 APOL 39.4579
nHD 1 BPOL 14.0221
QED 0.435
Synth 2.39
Natural Product Likeliness -0.428
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.112
Pgp-sub 0.153
HIA 0.029
CACO-2 -4.995
MDCK 0.0000165
BBB 0.74
PPB 0.96647
VDSS 2.495
FU 0.0189222
CYP1A2-inh 0.997
CYP1A2-sub 0.2
CYP2c19-inh 0.834
CYP2c19-sub 0.104
CYP2c9-inh 0.464
CYP2c9-sub 0.804
CYP2d6-inh 0.797
CYP2d6-sub 0.859
CYP3a4-inh 0.956
CYP3a4-sub 0.244
CL 5.533
T12 0.481
hERG 0.646
Ames 0.916
ROA 0.649
SkinSen 0.945
Carcinogencity 0.107
EI 0.918
Respiratory 0.984
NR-Aromatase 0.962
Antiviral Yes
Prediction 0.539075