Chemoinformaics analysis of 3,5-DI-O-GALLOYL-4-O-DIGALLOYLQUINIC-ACID


Molecular Weight 800.587 nRot 9
Heavy Atom Molecular Weight 772.363 nRig 35
Exact Molecular Weight 800.107 nRing 5
Solubility: LogS -2.256 nHRing 0
Solubility: LogP 1.619 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 57 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 21 APOL 94.7642
nHD 13 BPOL 39.3738
QED 0.049
Synth 4.297
Natural Product Likeliness 0.914
NR-PPAR-gamma 0.137
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.988
CACO-2 -6.911
MDCK 0.00000804
BBB 0.002
PPB 0.835456
VDSS 0.416
FU 0.17096
CYP1A2-inh 0.411
CYP1A2-sub 0.007
CYP2c19-inh 0.01
CYP2c19-sub 0.017
CYP2c9-inh 0.375
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.014
CYP3a4-sub 0.026
CL 7.528
T12 0.985
hERG 0.002
Ames 0.013
ROA 0
SkinSen 0.944
Carcinogencity 0.001
EI 0.941
Respiratory 0.002
NR-Aromatase 0.185
Antiviral Yes
Prediction 0.766052