Chemoinformaics analysis of Paeonidin-3-5,-Diglucoside


Molecular Weight 625.556 nRot 8
Heavy Atom Molecular Weight 592.292 nRig 29
Exact Molecular Weight 625.176 nRing 5
Solubility: LogS -2.746 nHRing 3
Solubility: LogP -0.843 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 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 33 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 15 APOL 81.5962
nHD 10 BPOL 43.5218
QED 0.123
Synth 4.906
Natural Product Likeliness 1.538
NR-PPAR-gamma 0.628
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.985
HIA 0.953
CACO-2 -6.453
MDCK 0.000115627
BBB 0.454
PPB 0.693738
VDSS 0.6
FU 0.302628
CYP1A2-inh 0.014
CYP1A2-sub 0.028
CYP2c19-inh 0.003
CYP2c19-sub 0.078
CYP2c9-inh 0
CYP2c9-sub 0.16
CYP2d6-inh 0.002
CYP2d6-sub 0.189
CYP3a4-inh 0.002
CYP3a4-sub 0.002
CL 1.822
T12 0.469
hERG 0.009
Ames 0.461
ROA 0.046
SkinSen 0.009
Carcinogencity 0.162
EI 0.004
Respiratory 0.012
NR-Aromatase 0.881
Antiviral Yes
Prediction 0.808363