Chemoinformaics analysis of 3,4,5-TRI-O-GALLOYLSHIKIMIC-ACID


Molecular Weight 630.467 nRot 7
Heavy Atom Molecular Weight 608.291 nRig 28
Exact Molecular Weight 630.086 nRing 4
Solubility: LogS -2.639 nHRing 0
Solubility: LogP 1.529 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 17 No. of Arom Bond 18
nHA 16 APOL 75.0634
nHD 10 BPOL 30.7506
QED 0.1
Synth 4.154
Natural Product Likeliness 0.925
NR-PPAR-gamma 0.302
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0
HIA 0.992
CACO-2 -6.81
MDCK 0.00000745
BBB 0.014
PPB 0.85617
VDSS 0.412
FU 0.159185
CYP1A2-inh 0.465
CYP1A2-sub 0.008
CYP2c19-inh 0.023
CYP2c19-sub 0.019
CYP2c9-inh 0.489
CYP2c9-sub 0.031
CYP2d6-inh 0.007
CYP2d6-sub 0.076
CYP3a4-inh 0.022
CYP3a4-sub 0.013
CL 11.953
T12 0.985
hERG 0.018
Ames 0.019
ROA 0.002
SkinSen 0.951
Carcinogencity 0.028
EI 0.92
Respiratory 0.007
NR-Aromatase 0.233
Antiviral Yes
Prediction 0.745248