Chemoinformaics analysis of 7-Methoxy-9H-pyrido[3,4-b]indole


Molecular Weight 198.225 nRot 1
Heavy Atom Molecular Weight 188.145 nRig 15
Exact Molecular Weight 198.079 nRing 3
Solubility: LogS -2.775 nHRing 2
Solubility: LogP 2.588 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 29.7099
nHD 1 BPOL 13.4781
QED 0.652
Synth 2.014
Natural Product Likeliness -0.092
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.709
MDCK 0.000016
BBB 0.928
PPB 0.883656
VDSS 1.52
FU 0.111942
CYP1A2-inh 0.995
CYP1A2-sub 0.909
CYP2c19-inh 0.89
CYP2c19-sub 0.441
CYP2c9-inh 0.388
CYP2c9-sub 0.931
CYP2d6-inh 0.913
CYP2d6-sub 0.92
CYP3a4-inh 0.942
CYP3a4-sub 0.44
CL 7.854
T12 0.588
hERG 0.226
Ames 0.735
ROA 0.971
SkinSen 0.923
Carcinogencity 0.32
EI 0.987
Respiratory 0.987
NR-Aromatase 0.892
Antiviral No
Prediction 0.61385