Chemoinformaics analysis of  Paeonidin-3-Diglucoside


Molecular Weight 463.415 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 23
Exact Molecular Weight 463.123 nRing 4
Solubility: LogS -3.516 nHRing 2
Solubility: LogP 0.605 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 10 APOL 60.8982
nHD 7 BPOL 30.0178
QED 0.264
Synth 4.187
Natural Product Likeliness 2.004
NR-PPAR-gamma 0.873
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.936
HIA 0.809
CACO-2 -6.265
MDCK 0.0000164
BBB 0.201
PPB 0.855476
VDSS 0.932
FU 0.176172
CYP1A2-inh 0.068
CYP1A2-sub 0.087
CYP2c19-inh 0.011
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.289
CYP2d6-inh 0.046
CYP2d6-sub 0.234
CYP3a4-inh 0.009
CYP3a4-sub 0.017
CL 10.205
T12 0.826
hERG 0.011
Ames 0.765
ROA 0.061
SkinSen 0.052
Carcinogencity 0.11
EI 0.019
Respiratory 0.05
NR-Aromatase 0.923
Antiviral Yes
Prediction 0.838779