Chemoinformaics analysis of Isorhamnetin 3-O-Rutinoside


Molecular Weight 624.548 nRot 7
Heavy Atom Molecular Weight 592.292 nRig 30
Exact Molecular Weight 624.169 nRing 5
Solubility: LogS -4.032 nHRing 3
Solubility: LogP -0.535 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 0.147
Synth 4.749
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.952
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.991
HIA 0.927
CACO-2 -6.298
MDCK 0.0000418
BBB 0.154
PPB 0.792273
VDSS 0.696
FU 0.234723
CYP1A2-inh 0.01
CYP1A2-sub 0.06
CYP2c19-inh 0.01
CYP2c19-sub 0.06
CYP2c9-inh 0.001
CYP2c9-sub 0.388
CYP2d6-inh 0.009
CYP2d6-sub 0.18
CYP3a4-inh 0.011
CYP3a4-sub 0.006
CL 1.375
T12 0.43
hERG 0.019
Ames 0.82
ROA 0.036
SkinSen 0.018
Carcinogencity 0.065
EI 0.007
Respiratory 0.018
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.807364