Chemoinformaics analysis of GALLIC-ACID-4-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 332.261 nRot 4
Heavy Atom Molecular Weight 316.133 nRig 13
Exact Molecular Weight 332.074 nRing 2
Solubility: LogS -1.241 nHRing 1
Solubility: LogP -1.232 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 9 APOL 40.3987
nHD 7 BPOL 20.3913
QED 0.325
Synth 3.741
Natural Product Likeliness 1.925
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.595
HIA 0.878
CACO-2 -6.411
MDCK 0.000138299
BBB 0.638
PPB 0.246292
VDSS 0.366
FU 0.716774
CYP1A2-inh 0.024
CYP1A2-sub 0.023
CYP2c19-inh 0.01
CYP2c19-sub 0.04
CYP2c9-inh 0.003
CYP2c9-sub 0.065
CYP2d6-inh 0.003
CYP2d6-sub 0.104
CYP3a4-inh 0.017
CYP3a4-sub 0.004
CL 1.874
T12 0.901
hERG 0.043
Ames 0.081
ROA 0.029
SkinSen 0.038
Carcinogencity 0.015
EI 0.013
Respiratory 0.044
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.530712