Chemoinformaics analysis of PUNIGLUCONIN-2,3-DI-O-GALLOYL-4,6-(S)-HEXAHYDROXYDIPHENOYLGLUCONIC-ACID


Molecular Weight 802.559 nRot 7
Heavy Atom Molecular Weight 776.351 nRig 38
Exact Molecular Weight 802.086 nRing 5
Solubility: LogS -3.036 nHRing 1
Solubility: LogP 1.213 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 57 No. of Aromatic Carbocycles 4
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 23 No. of Arom Bond 24
nHA 22 APOL 92.5626
nHD 14 BPOL 37.3674
QED 0.068
Synth 5.395
Natural Product Likeliness 1.043
NR-PPAR-gamma 0.1
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.999
CACO-2 -7.187
MDCK 0.00000487
BBB 0.002
PPB 0.86783
VDSS 0.394
FU 0.330397
CYP1A2-inh 0.103
CYP1A2-sub 0.003
CYP2c19-inh 0.007
CYP2c19-sub 0.014
CYP2c9-inh 0.383
CYP2c9-sub 0.022
CYP2d6-inh 0
CYP2d6-sub 0.057
CYP3a4-inh 0.009
CYP3a4-sub 0.001
CL 9.592
T12 0.985
hERG 0.033
Ames 0.018
ROA 0
SkinSen 0.923
Carcinogencity 0.002
EI 0.922
Respiratory 0.001
NR-Aromatase 0.108
Antiviral Yes
Prediction 0.794569