Chemoinformaics analysis of ERIODICTYOL-7-RUTINOSIDE


Molecular Weight 596.538 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 596.174 nRing 5
Solubility: LogS -3.411 nHRing 3
Solubility: LogP -0.848 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 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 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 78.4574
nHD 9 BPOL 41.6506
QED 0.173
Synth 4.845
Natural Product Likeliness 2.04
NR-PPAR-gamma 0.964
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.979
HIA 0.946
CACO-2 -6.543
MDCK 0.00007
BBB 0.241
PPB 0.846233
VDSS 0.421
FU 0.194795
CYP1A2-inh 0.004
CYP1A2-sub 0.025
CYP2c19-inh 0.015
CYP2c19-sub 0.063
CYP2c9-inh 0.001
CYP2c9-sub 0.383
CYP2d6-inh 0.013
CYP2d6-sub 0.191
CYP3a4-inh 0.014
CYP3a4-sub 0.025
CL 1.643
T12 0.287
hERG 0.009
Ames 0.543
ROA 0.127
SkinSen 0.064
Carcinogencity 0.82
EI 0.011
Respiratory 0.035
NR-Aromatase 0.465
Antiviral Yes
Prediction 0.851405