Chemoinformaics analysis of isoorientin 7-O-glucoside


Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -1.913 nHRing 3
Solubility: LogP -0.497 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 11 BPOL 37.9082
QED 0.126
Synth 4.814
Natural Product Likeliness 1.774
NR-PPAR-gamma 0.192
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.994
HIA 0.983
CACO-2 -6.439
MDCK 0.0000224
BBB 0.128
PPB 0.775566
VDSS 0.61
FU 0.24154
CYP1A2-inh 0.04
CYP1A2-sub 0.012
CYP2c19-inh 0.01
CYP2c19-sub 0.055
CYP2c9-inh 0.001
CYP2c9-sub 0.093
CYP2d6-inh 0.003
CYP2d6-sub 0.131
CYP3a4-inh 0.008
CYP3a4-sub 0.002
CL 1.405
T12 0.74
hERG 0.351
Ames 0.63
ROA 0.01
SkinSen 0.418
Carcinogencity 0.038
EI 0.032
Respiratory 0.015
NR-Aromatase 0.832
Antiviral Yes
Prediction 0.795319