Chemoinformaics analysis of 1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone


Molecular Weight 240.262 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.125 nHRing 2
Solubility: LogP 2.362 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 0.701
Synth 2.308
Natural Product Likeliness 0.277
NR-PPAR-gamma 0.671
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.883
MDCK 0.0000138
BBB 0.884
PPB 0.855853
VDSS 1.048
FU 0.113789
CYP1A2-inh 0.991
CYP1A2-sub 0.962
CYP2c19-inh 0.812
CYP2c19-sub 0.387
CYP2c9-inh 0.694
CYP2c9-sub 0.908
CYP2d6-inh 0.733
CYP2d6-sub 0.752
CYP3a4-inh 0.668
CYP3a4-sub 0.382
CL 5.711
T12 0.553
hERG 0.033
Ames 0.42
ROA 0.983
SkinSen 0.775
Carcinogencity 0.675
EI 0.962
Respiratory 0.982
NR-Aromatase 0.21
Antiviral Yes
Prediction 0.648865