Chemoinformaics analysis of  Apigenin-7-O-Beta-D-Rutinoside


Molecular Weight 578.523 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.834 nHRing 3
Solubility: LogP -0.116 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 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 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 8 BPOL 39.6442
QED 0.174
Synth 4.606
Natural Product Likeliness 2.071
NR-PPAR-gamma 0.912
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.972
HIA 0.935
CACO-2 -6.234
MDCK 0.0000873
BBB 0.224
PPB 0.795331
VDSS 0.567
FU 0.166726
CYP1A2-inh 0.013
CYP1A2-sub 0.033
CYP2c19-inh 0.012
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.389
CYP2d6-inh 0.006
CYP2d6-sub 0.177
CYP3a4-inh 0.011
CYP3a4-sub 0.014
CL 1.263
T12 0.286
hERG 0.025
Ames 0.642
ROA 0.031
SkinSen 0.023
Carcinogencity 0.678
EI 0.007
Respiratory 0.029
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.850155