Chemoinformaics analysis of Peonidin acetyl 3,5-diglucoside


Molecular Weight 667.593 nRot 9
Heavy Atom Molecular Weight 632.313 nRig 9
Exact Molecular Weight 667.187 nRing 5
Solubility: LogS -0.438 nHRing 3
Solubility: LogP -2.031 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 16 APOL 87.0718
nHD 9 BPOL 48.1322
QED 0.169
Synth 3.681
Natural Product Likeliness -0.266
NR-PPAR-gamma 0.017
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.997
HIA 0.998
CACO-2 -5.739
MDCK 0.0000249
BBB 0.199
PPB 0.0595729
VDSS 0.292
FU 0.878935
CYP1A2-inh 0.038
CYP1A2-sub 0.023
CYP2c19-inh 0.019
CYP2c19-sub 0.074
CYP2c9-inh 0.007
CYP2c9-sub 0.043
CYP2d6-inh 0.003
CYP2d6-sub 0.141
CYP3a4-inh 0.015
CYP3a4-sub 0.06
CL 1.347
T12 0.96
hERG 0.011
Ames 0.031
ROA 0.005
SkinSen 0.015
Carcinogencity 0.011
EI 0.008
Respiratory 0.022
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.818641