Chemoinformaics analysis of Methyl 2-(2,5-dihydroxyphenyl)acetate


Molecular Weight 182.175 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS 0.219 nHRing 0
Solubility: LogP 0.9 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 24.9059
nHD 2 BPOL 12.6361
QED 0.524
Synth 2.018
Natural Product Likeliness 0.987
NR-PPAR-gamma 0.062
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.293
HIA 0.011
CACO-2 -4.609
MDCK 0.0000207
BBB 0.091
PPB 0.391086
VDSS 0.719
FU 0.554524
CYP1A2-inh 0.256
CYP1A2-sub 0.54
CYP2c19-inh 0.183
CYP2c19-sub 0.08
CYP2c9-inh 0.119
CYP2c9-sub 0.898
CYP2d6-inh 0.062
CYP2d6-sub 0.64
CYP3a4-inh 0.176
CYP3a4-sub 0.228
CL 15.7
T12 0.944
hERG 0.028
Ames 0.233
ROA 0.131
SkinSen 0.597
Carcinogencity 0.163
EI 0.901
Respiratory 0.21
NR-Aromatase 0.009
Antiviral No
Prediction 0.87669