Chemoinformaics analysis of 2-Methoxy-1-(9H-pyrido(3,4-b)indol-1-yl)ethanone


Molecular Weight 240.262 nRot 3
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.709 nHRing 2
Solubility: LogP 1.884 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 3 APOL 35.1855
nHD 1 BPOL 16.3525
QED 0.716
Synth 2.355
Natural Product Likeliness 0.229
NR-PPAR-gamma 0.263
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.834
MDCK 0.0000177
BBB 0.949
PPB 0.815466
VDSS 1.432
FU 0.15659
CYP1A2-inh 0.968
CYP1A2-sub 0.952
CYP2c19-inh 0.265
CYP2c19-sub 0.412
CYP2c9-inh 0.134
CYP2c9-sub 0.375
CYP2d6-inh 0.218
CYP2d6-sub 0.61
CYP3a4-inh 0.323
CYP3a4-sub 0.253
CL 4.554
T12 0.284
hERG 0.021
Ames 0.729
ROA 0.928
SkinSen 0.55
Carcinogencity 0.402
EI 0.972
Respiratory 0.985
NR-Aromatase 0.876
Antiviral Yes
Prediction 0.713924