Chemoinformaics analysis of Glucobipindogulomethyloside


Molecular Weight 714.802 nRot 6
Heavy Atom Molecular Weight 660.37 nRig 37
Exact Molecular Weight 714.346 nRing 7
Solubility: LogS -2.602 nHRing 3
Solubility: LogP 0.288 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 104 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 106.487
nHD 9 BPOL 63.7212
QED 0.164
Synth 5.929
Natural Product Likeliness 2.502
NR-PPAR-gamma 0.308
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 1
HIA 0.985
CACO-2 -6.749
MDCK 0.000102203
BBB 0.191
PPB 0.708992
VDSS 0.228
FU 0.133849
CYP1A2-inh 0.002
CYP1A2-sub 0.696
CYP2c19-inh 0.003
CYP2c19-sub 0.169
CYP2c9-inh 0.001
CYP2c9-sub 0.032
CYP2d6-inh 0.002
CYP2d6-sub 0.062
CYP3a4-inh 0.062
CYP3a4-sub 0.03
CL 0.736
T12 0.698
hERG 0.161
Ames 0.079
ROA 0.31
SkinSen 0.228
Carcinogencity 0.099
EI 0.008
Respiratory 0.956
NR-Aromatase 0.927
Antiviral Yes
Prediction 0.884617