Chemoinformaics analysis of Isorhamnetin 7-glucoside


Molecular Weight 478.406 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 24
Exact Molecular Weight 478.111 nRing 4
Solubility: LogS -3.95 nHRing 2
Solubility: LogP 0.254 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 61.0334
nHD 7 BPOL 29.8826
QED 0.254
Synth 3.965
Natural Product Likeliness 1.987
NR-PPAR-gamma 0.951
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.926
HIA 0.783
CACO-2 -6.21
MDCK 0.0000198
BBB 0.039
PPB 0.83591
VDSS 0.96
FU 0.128324
CYP1A2-inh 0.055
CYP1A2-sub 0.072
CYP2c19-inh 0.012
CYP2c19-sub 0.058
CYP2c9-inh 0.012
CYP2c9-sub 0.199
CYP2d6-inh 0.054
CYP2d6-sub 0.192
CYP3a4-inh 0.064
CYP3a4-sub 0.018
CL 3.261
T12 0.754
hERG 0.028
Ames 0.808
ROA 0.041
SkinSen 0.052
Carcinogencity 0.228
EI 0.014
Respiratory 0.032
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.943267