Chemoinformaics analysis of leucopelargonidin-3-O-?-D-glucopyranoside


Molecular Weight 452.412 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 23
Exact Molecular Weight 452.132 nRing 4
Solubility: LogS -2.981 nHRing 2
Solubility: LogP -0.971 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 59.895
nHD 8 BPOL 29.285
QED 0.289
Synth 4.361
Natural Product Likeliness 2.286
NR-PPAR-gamma 0.07
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.311
HIA 0.926
CACO-2 -6.446
MDCK 0.000029
BBB 0.388
PPB 0.613594
VDSS 0.535
FU 0.393934
CYP1A2-inh 0.006
CYP1A2-sub 0.028
CYP2c19-inh 0.013
CYP2c19-sub 0.073
CYP2c9-inh 0.002
CYP2c9-sub 0.909
CYP2d6-inh 0.008
CYP2d6-sub 0.221
CYP3a4-inh 0.013
CYP3a4-sub 0.054
CL 1.467
T12 0.467
hERG 0.025
Ames 0.223
ROA 0.147
SkinSen 0.068
Carcinogencity 0.055
EI 0.009
Respiratory 0.02
NR-Aromatase 0.755
Antiviral Yes
Prediction 0.802744