Chemoinformaics analysis of Petunidin 3,5-diglucoside


Molecular Weight 677.008 nRot 8
Heavy Atom Molecular Weight 643.744 nRig 29
Exact Molecular Weight 676.141 nRing 5
Solubility: LogS -2.121 nHRing 3
Solubility: LogP -0.514 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 18 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 17 No. of Arom Bond 17
nHA 16 APOL 84.5782
nHD 11 BPOL 43.5218
QED 0.092
Synth 5.008
Natural Product Likeliness 1.621
NR-PPAR-gamma 0.156
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.992
HIA 0.912
CACO-2 -6.668
MDCK 0.0000392
BBB 0.121
PPB 0.764851
VDSS 0.603
FU 0.266869
CYP1A2-inh 0.077
CYP1A2-sub 0.032
CYP2c19-inh 0.005
CYP2c19-sub 0.06
CYP2c9-inh 0
CYP2c9-sub 0.06
CYP2d6-inh 0.003
CYP2d6-sub 0.151
CYP3a4-inh 0.002
CYP3a4-sub 0.002
CL 1.358
T12 0.863
hERG 0.414
Ames 0.336
ROA 0.006
SkinSen 0.543
Carcinogencity 0.025
EI 0.02
Respiratory 0.014
NR-Aromatase 0.695
Antiviral Yes
Prediction 0.775284