Chemoinformaics analysis of Rhamnetin-3-O-neohesperidoside


Molecular Weight 624.548 nRot 7
Heavy Atom Molecular Weight 592.292 nRig 30
Exact Molecular Weight 624.169 nRing 5
Solubility: LogS -4.082 nHRing 3
Solubility: LogP -0.058 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 8 BPOL 45.1226
QED 0.15
Synth 4.79
Natural Product Likeliness 1.955
NR-PPAR-gamma 0.961
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.993
HIA 0.913
CACO-2 -6.281
MDCK 0.0000446
BBB 0.081
PPB 0.814531
VDSS 0.68
FU 0.180097
CYP1A2-inh 0.01
CYP1A2-sub 0.089
CYP2c19-inh 0.011
CYP2c19-sub 0.063
CYP2c9-inh 0.003
CYP2c9-sub 0.278
CYP2d6-inh 0.012
CYP2d6-sub 0.191
CYP3a4-inh 0.015
CYP3a4-sub 0.013
CL 1.272
T12 0.369
hERG 0.006
Ames 0.826
ROA 0.033
SkinSen 0.025
Carcinogencity 0.218
EI 0.007
Respiratory 0.021
NR-Aromatase 0.939
Antiviral Yes
Prediction 0.802203