Chemoinformaics analysis of PELARGONIDIN 3-GLUCOSIDE


Molecular Weight 433.389 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 23
Exact Molecular Weight 433.113 nRing 4
Solubility: LogS -3.545 nHRing 2
Solubility: LogP 0.579 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 57.0927
nHD 7 BPOL 26.2753
QED 0.29
Synth 4.139
Natural Product Likeliness 2.003
NR-PPAR-gamma 0.84
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.673
HIA 0.723
CACO-2 -6.196
MDCK 0.0000112
BBB 0.156
PPB 0.89617
VDSS 0.986
FU 0.135823
CYP1A2-inh 0.096
CYP1A2-sub 0.044
CYP2c19-inh 0.013
CYP2c19-sub 0.059
CYP2c9-inh 0.002
CYP2c9-sub 0.389
CYP2d6-inh 0.056
CYP2d6-sub 0.217
CYP3a4-inh 0.012
CYP3a4-sub 0.019
CL 7.971
T12 0.748
hERG 0.013
Ames 0.713
ROA 0.142
SkinSen 0.064
Carcinogencity 0.298
EI 0.02
Respiratory 0.036
NR-Aromatase 0.948
Antiviral Yes
Prediction 0.846615