Chemoinformaics analysis of Pelargonidin 3,5-diglucoside


Molecular Weight 630.983 nRot 7
Heavy Atom Molecular Weight 599.735 nRig 29
Exact Molecular Weight 630.135 nRing 5
Solubility: LogS -2.943 nHRing 3
Solubility: LogP -0.398 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 15 No. of Arom Bond 17
nHA 14 APOL 79.9706
nHD 10 BPOL 39.7794
QED 0.135
Synth 4.85
Natural Product Likeliness 1.488
NR-PPAR-gamma 0.053
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.981
HIA 0.854
CACO-2 -6.584
MDCK 0.0000307
BBB 0.167
PPB 0.789978
VDSS 0.595
FU 0.166244
CYP1A2-inh 0.151
CYP1A2-sub 0.015
CYP2c19-inh 0.009
CYP2c19-sub 0.062
CYP2c9-inh 0
CYP2c9-sub 0.113
CYP2d6-inh 0.022
CYP2d6-sub 0.149
CYP3a4-inh 0.004
CYP3a4-sub 0.004
CL 1.275
T12 0.753
hERG 0.323
Ames 0.335
ROA 0.05
SkinSen 0.151
Carcinogencity 0.08
EI 0.023
Respiratory 0.01
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.622163