Chemoinformaics analysis of 1-(7-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one


Molecular Weight 240.262 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.554 nHRing 2
Solubility: LogP 2.486 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 2.255
Natural Product Likeliness 0.223
NR-PPAR-gamma 0.141
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.048
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.906
MDCK 0.0000124
BBB 0.768
PPB 0.860688
VDSS 1.121
FU 0.123086
CYP1A2-inh 0.99
CYP1A2-sub 0.95
CYP2c19-inh 0.81
CYP2c19-sub 0.415
CYP2c9-inh 0.406
CYP2c9-sub 0.932
CYP2d6-inh 0.788
CYP2d6-sub 0.878
CYP3a4-inh 0.787
CYP3a4-sub 0.271
CL 4.95
T12 0.374
hERG 0.048
Ames 0.902
ROA 0.972
SkinSen 0.705
Carcinogencity 0.795
EI 0.961
Respiratory 0.981
NR-Aromatase 0.532
Antiviral Yes
Prediction 0.678313