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


Molecular Weight 242.278 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 15
Exact Molecular Weight 242.106 nRing 3
Solubility: LogS -3.416 nHRing 2
Solubility: LogP 3.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 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 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 2 No. of Arom Bond 15
nHA 3 APOL 36.5191
nHD 2 BPOL 17.4909
QED 0.726
Synth 2.544
Natural Product Likeliness 0.932
NR-PPAR-gamma 0.939
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.018
HIA 0.011
CACO-2 -4.898
MDCK 0.0000137
BBB 0.152
PPB 0.94223
VDSS 0.978
FU 0.0545315
CYP1A2-inh 0.991
CYP1A2-sub 0.969
CYP2c19-inh 0.67
CYP2c19-sub 0.272
CYP2c9-inh 0.78
CYP2c9-sub 0.832
CYP2d6-inh 0.822
CYP2d6-sub 0.851
CYP3a4-inh 0.459
CYP3a4-sub 0.426
CL 7.055
T12 0.667
hERG 0.02
Ames 0.623
ROA 0.949
SkinSen 0.705
Carcinogencity 0.568
EI 0.844
Respiratory 0.981
NR-Aromatase 0.682
Antiviral Yes
Prediction 0.645045