Chemoinformaics analysis of 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indole


Molecular Weight 226.279 nRot 2
Heavy Atom Molecular Weight 212.167 nRig 1
Exact Molecular Weight 226.111 nRing 3
Solubility: LogS -6.856 nHRing 2
Solubility: LogP 8.033 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 1 No. of Arom Bond 15
nHA 2 APOL 35.7171
nHD 1 BPOL 17.4909
QED 0.259
Synth 1.705
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.403
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.921
MDCK 0.00000842
BBB 0.059
PPB 0.988894
VDSS 2.48
FU 0.0127277
CYP1A2-inh 0.13
CYP1A2-sub 0.185
CYP2c19-inh 0.271
CYP2c19-sub 0.063
CYP2c9-inh 0.084
CYP2c9-sub 0.967
CYP2d6-inh 0.154
CYP2d6-sub 0.087
CYP3a4-inh 0.191
CYP3a4-sub 0.038
CL 3.988
T12 0.126
hERG 0.318
Ames 0.005
ROA 0.016
SkinSen 0.951
Carcinogencity 0.035
EI 0.915
Respiratory 0.797
NR-Aromatase 0.057
Antiviral Yes
Prediction 0.706466