Chemoinformaics analysis of Isorhamnetin-3-O-.beta.-D-glucopyranoside


Molecular Weight 476.434 nRot 5
Heavy Atom Molecular Weight 452.242 nRig 24
Exact Molecular Weight 476.132 nRing 4
Solubility: LogS -4.021 nHRing 1
Solubility: LogP 0.469 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 63.235
nHD 7 BPOL 30.153
QED 0.27
Synth 4.109
Natural Product Likeliness 2.082
NR-PPAR-gamma 0.907
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.822
HIA 0.762
CACO-2 -6.002
MDCK 0.0000151
BBB 0.038
PPB 0.867155
VDSS 1.014
FU 0.137676
CYP1A2-inh 0.074
CYP1A2-sub 0.122
CYP2c19-inh 0.013
CYP2c19-sub 0.063
CYP2c9-inh 0.017
CYP2c9-sub 0.7
CYP2d6-inh 0.148
CYP2d6-sub 0.225
CYP3a4-inh 0.063
CYP3a4-sub 0.068
CL 9.105
T12 0.842
hERG 0.028
Ames 0.533
ROA 0.078
SkinSen 0.072
Carcinogencity 0.019
EI 0.013
Respiratory 0.034
NR-Aromatase 0.888
Antiviral Yes
Prediction 0.925521