Chemoinformaics analysis of 9-Acetamido-3,4-Dihydropyrido-(3,4-B)-Indole


Molecular Weight 227.267 nRot 1
Heavy Atom Molecular Weight 214.163 nRig 16
Exact Molecular Weight 227.106 nRing 3
Solubility: LogS -3.419 nHRing 2
Solubility: LogP 2.247 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 3 APOL 34.4803
nHD 1 BPOL 16.1897
QED 0.792
Synth 3.086
Natural Product Likeliness -0.087
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.982
HIA 0.01
CACO-2 -4.972
MDCK 0.0000202
BBB 0.947
PPB 0.865884
VDSS 1.487
FU 0.19644
CYP1A2-inh 0.941
CYP1A2-sub 0.96
CYP2c19-inh 0.133
CYP2c19-sub 0.701
CYP2c9-inh 0.03
CYP2c9-sub 0.563
CYP2d6-inh 0.073
CYP2d6-sub 0.859
CYP3a4-inh 0.016
CYP3a4-sub 0.569
CL 4.755
T12 0.877
hERG 0.009
Ames 0.944
ROA 0.13
SkinSen 0.14
Carcinogencity 0.967
EI 0.024
Respiratory 0.862
NR-Aromatase 0.006
Antiviral No
Prediction 0.743103