Chemoinformaics analysis of GYPSOGENIN-3-O-RHAMNOSYLGLUCURONIDE


Molecular Weight 792.96 nRot 7
Heavy Atom Molecular Weight 728.448 nRig 41
Exact Molecular Weight 792.43 nRing 7
Solubility: LogS -3.452 nHRing 2
Solubility: LogP 2.992 No. of Aliphatic Rings 7
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 120 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 12 APOL 124.043
nHD 7 BPOL 73.7533
QED 0.112
Synth 5.933
Natural Product Likeliness 2.748
NR-PPAR-gamma 0.989
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.945
CACO-2 -6.007
MDCK 0.0000397
BBB 0.224
PPB 0.779921
VDSS 0.533
FU 0.115637
CYP1A2-inh 0
CYP1A2-sub 0.392
CYP2c19-inh 0.001
CYP2c19-sub 0.32
CYP2c9-inh 0
CYP2c9-sub 0.171
CYP2d6-inh 0.001
CYP2d6-sub 0.084
CYP3a4-inh 0.053
CYP3a4-sub 0.012
CL 0.945
T12 0.039
hERG 0.001
Ames 0.104
ROA 0.219
SkinSen 0.002
Carcinogencity 0.074
EI 0.003
Respiratory 0.825
NR-Aromatase 0.88
Antiviral Yes
Prediction 0.856718