Chemoinformaics analysis of 8-o-gentiobioside-hypolaetin


Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.22 nHRing 3
Solubility: LogP -1.198 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
QED 0.119
Synth 4.837
Natural Product Likeliness 1.784
NR-PPAR-gamma 0.854
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.979
HIA 0.988
CACO-2 -6.46
MDCK 0.0000649
BBB 0.208
PPB 0.794614
VDSS 0.686
FU 0.248726
CYP1A2-inh 0.009
CYP1A2-sub 0.016
CYP2c19-inh 0.006
CYP2c19-sub 0.047
CYP2c9-inh 0.001
CYP2c9-sub 0.112
CYP2d6-inh 0.001
CYP2d6-sub 0.14
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 1.363
T12 0.552
hERG 0.031
Ames 0.749
ROA 0.044
SkinSen 0.057
Carcinogencity 0.079
EI 0.007
Respiratory 0.014
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.822467