Chemoinformaics analysis of ISORHAMNETIN-3-GLUCOSIDE-4-RHAMNOSIDE


Molecular Weight 624.548 nRot 7
Heavy Atom Molecular Weight 592.292 nRig 30
Exact Molecular Weight 624.169 nRing 5
Solubility: LogS -4.039 nHRing 3
Solubility: LogP -0.539 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 80.9294
nHD 9 BPOL 43.3866
QED 0.141
Synth 4.71
Natural Product Likeliness 1.803
NR-PPAR-gamma 0.862
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.992
HIA 0.896
CACO-2 -6.339
MDCK 0.0000823
BBB 0.282
PPB 0.725626
VDSS 0.726
FU 0.250133
CYP1A2-inh 0.013
CYP1A2-sub 0.049
CYP2c19-inh 0.005
CYP2c19-sub 0.079
CYP2c9-inh 0
CYP2c9-sub 0.38
CYP2d6-inh 0.006
CYP2d6-sub 0.18
CYP3a4-inh 0.007
CYP3a4-sub 0.006
CL 1.601
T12 0.402
hERG 0.012
Ames 0.746
ROA 0.032
SkinSen 0.01
Carcinogencity 0.075
EI 0.005
Respiratory 0.013
NR-Aromatase 0.864
Antiviral Yes
Prediction 0.830988