Chemoinformaics analysis of ERIODICTYOL-7-O-BETA-D-GLUCOSIDE


Molecular Weight 450.396 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 450.116 nRing 4
Solubility: LogS -3.888 nHRing 2
Solubility: LogP -0.324 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 58.5614
nHD 7 BPOL 28.1466
QED 0.303
Synth 4.123
Natural Product Likeliness 2.197
NR-PPAR-gamma 0.947
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.292
HIA 0.855
CACO-2 -6.485
MDCK 0.000021
BBB 0.38
PPB 0.897802
VDSS 0.712
FU 0.130119
CYP1A2-inh 0.028
CYP1A2-sub 0.039
CYP2c19-inh 0.022
CYP2c19-sub 0.061
CYP2c9-inh 0.013
CYP2c9-sub 0.387
CYP2d6-inh 0.075
CYP2d6-sub 0.217
CYP3a4-inh 0.075
CYP3a4-sub 0.081
CL 9.44
T12 0.429
hERG 0.015
Ames 0.685
ROA 0.329
SkinSen 0.392
Carcinogencity 0.86
EI 0.051
Respiratory 0.068
NR-Aromatase 0.18
Antiviral Yes
Prediction 0.731656