Chemoinformaics analysis of PELARGONIDIN-3-RUTINOSIDE


Molecular Weight 579.531 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 29
Exact Molecular Weight 579.171 nRing 5
Solubility: LogS -3.089 nHRing 3
Solubility: LogP -0.45 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 13 APOL 76.9886
nHD 9 BPOL 39.7794
QED 0.168
Synth 4.867
Natural Product Likeliness 1.889
NR-PPAR-gamma 0.927
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.957
HIA 0.907
CACO-2 -6.322
MDCK 0.0000366
BBB 0.19
PPB 0.850354
VDSS 0.625
FU 0.208911
CYP1A2-inh 0.013
CYP1A2-sub 0.029
CYP2c19-inh 0.01
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.426
CYP2d6-inh 0.007
CYP2d6-sub 0.181
CYP3a4-inh 0.005
CYP3a4-sub 0.006
CL 1.402
T12 0.427
hERG 0.011
Ames 0.61
ROA 0.096
SkinSen 0.025
Carcinogencity 0.301
EI 0.008
Respiratory 0.022
NR-Aromatase 0.951
Antiviral Yes
Prediction 0.867832