Chemoinformaics analysis of 7-METHOXY-BETA-CARBOLINE-1-PROPIONIC-ACID


Molecular Weight 270.288 nRot 4
Heavy Atom Molecular Weight 256.176 nRig 16
Exact Molecular Weight 270.1 nRing 3
Solubility: LogS -3.748 nHRing 2
Solubility: LogP 2.071 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 38.9911
nHD 2 BPOL 18.3589
QED 0.764
Synth 2.27
Natural Product Likeliness 0.483
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.755
MDCK 0.00000959
BBB 0.055
PPB 0.911341
VDSS 0.445
FU 0.0734697
CYP1A2-inh 0.68
CYP1A2-sub 0.936
CYP2c19-inh 0.146
CYP2c19-sub 0.075
CYP2c9-inh 0.038
CYP2c9-sub 0.942
CYP2d6-inh 0.178
CYP2d6-sub 0.88
CYP3a4-inh 0.042
CYP3a4-sub 0.094
CL 2.912
T12 0.827
hERG 0.054
Ames 0.106
ROA 0.847
SkinSen 0.162
Carcinogencity 0.73
EI 0.289
Respiratory 0.974
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.784735