Chemoinformaics analysis of Protocatechuic acid 4-glucoside


Molecular Weight 316.262 nRot 4
Heavy Atom Molecular Weight 300.134 nRig 13
Exact Molecular Weight 316.079 nRing 2
Solubility: LogS -1.392 nHRing 1
Solubility: LogP -0.977 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 9 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 9 No. of Arom Bond 6
nHA 8 APOL 39.5967
nHD 6 BPOL 20.3913
QED 0.38
Synth 3.475
Natural Product Likeliness 1.877
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.224
HIA 0.887
CACO-2 -6.32
MDCK 0.000189875
BBB 0.675
PPB 0.216989
VDSS 0.3
FU 0.674914
CYP1A2-inh 0.026
CYP1A2-sub 0.027
CYP2c19-inh 0.011
CYP2c19-sub 0.044
CYP2c9-inh 0.002
CYP2c9-sub 0.072
CYP2d6-inh 0.005
CYP2d6-sub 0.117
CYP3a4-inh 0.015
CYP3a4-sub 0.006
CL 1.791
T12 0.826
hERG 0.058
Ames 0.061
ROA 0.037
SkinSen 0.042
Carcinogencity 0.024
EI 0.013
Respiratory 0.029
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.665642