Chemoinformaics analysis of gallic acid-methylester


Molecular Weight 272.253 nRot 3
Heavy Atom Molecular Weight 256.125 nRig 9
Exact Molecular Weight 272.09 nRing 1
Solubility: LogS -1.087 nHRing 0
Solubility: LogP -0.476 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 36.3227
nHD 3 BPOL 20.3913
QED 0.534
Synth 4.318
Natural Product Likeliness 1.181
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.185
HIA 0.226
CACO-2 -5.076
MDCK 0.0000939
BBB 0.402
PPB 0.246865
VDSS 0.43
FU 0.611482
CYP1A2-inh 0.003
CYP1A2-sub 0.978
CYP2c19-inh 0.017
CYP2c19-sub 0.49
CYP2c9-inh 0.005
CYP2c9-sub 0.294
CYP2d6-inh 0.002
CYP2d6-sub 0.154
CYP3a4-inh 0.007
CYP3a4-sub 0.155
CL 2.091
T12 0.667
hERG 0.01
Ames 0.107
ROA 0.059
SkinSen 0.136
Carcinogencity 0.038
EI 0.044
Respiratory 0.862
NR-Aromatase 0.495
Antiviral Yes
Prediction 0.801185