Chemoinformaics analysis of 2,3,4-Trihydroxybenzoic acid


Molecular Weight 170.12 nRot 1
Heavy Atom Molecular Weight 164.072 nRig 17
Exact Molecular Weight 170.022 nRing 1
Solubility: LogS -3.378 nHRing 0
Solubility: LogP 5.956 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 19.7008
nHD 4 BPOL 6.88724
QED 0.487
Synth 3.777
Natural Product Likeliness 1.227
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.113
HIA 0.01
CACO-2 -5.301
MDCK 0.0000165
BBB 0.004
PPB 0.991396
VDSS 0.537
FU 0.0153781
CYP1A2-inh 0.963
CYP1A2-sub 0.685
CYP2c19-inh 0.266
CYP2c19-sub 0.098
CYP2c9-inh 0.772
CYP2c9-sub 0.953
CYP2d6-inh 0.883
CYP2d6-sub 0.543
CYP3a4-inh 0.287
CYP3a4-sub 0.172
CL 5.047
T12 0.744
hERG 0.165
Ames 0.099
ROA 0.306
SkinSen 0.963
Carcinogencity 0.28
EI 0.904
Respiratory 0.868
NR-Aromatase 0.059
Antiviral No
Prediction 0.859715