Chemoinformaics analysis of 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol


Molecular Weight 240.262 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.404 nHRing 2
Solubility: LogP 2.878 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 2 BPOL 15.4845
QED 0.723
Synth 2.867
Natural Product Likeliness 1.447
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.991
MDCK 0.0000143
BBB 0.249
PPB 0.918525
VDSS 0.811
FU 0.0849037
CYP1A2-inh 0.993
CYP1A2-sub 0.942
CYP2c19-inh 0.456
CYP2c19-sub 0.255
CYP2c9-inh 0.842
CYP2c9-sub 0.91
CYP2d6-inh 0.832
CYP2d6-sub 0.884
CYP3a4-inh 0.435
CYP3a4-sub 0.403
CL 8.306
T12 0.591
hERG 0.009
Ames 0.52
ROA 0.98
SkinSen 0.806
Carcinogencity 0.806
EI 0.973
Respiratory 0.982
NR-Aromatase 0.873
Antiviral Yes
Prediction 0.646914