Chemoinformaics analysis of Methyl 2,4-dihydroxybenzoate


Molecular Weight 168.148 nRot 1
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.636 nHRing 0
Solubility: LogP 1.928 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 21.9023
nHD 2 BPOL 10.6297
QED 0.611
Synth 1.777
Natural Product Likeliness 0.592
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.009
CACO-2 -4.603
MDCK 0.0000144
BBB 0.243
PPB 0.82365
VDSS 0.772
FU 0.188906
CYP1A2-inh 0.93
CYP1A2-sub 0.8
CYP2c19-inh 0.323
CYP2c19-sub 0.064
CYP2c9-inh 0.257
CYP2c9-sub 0.92
CYP2d6-inh 0.381
CYP2d6-sub 0.605
CYP3a4-inh 0.439
CYP3a4-sub 0.17
CL 14.979
T12 0.915
hERG 0.024
Ames 0.156
ROA 0.029
SkinSen 0.327
Carcinogencity 0.047
EI 0.96
Respiratory 0.141
NR-Aromatase 0.009
Antiviral No
Prediction 0.856129