Chemoinformaics analysis of 3,4-dihydroxy-5-methoxybenzoic acid


Molecular Weight 184.147 nRot 2
Heavy Atom Molecular Weight 176.083 nRig 7
Exact Molecular Weight 184.037 nRing 1
Solubility: LogS -1.404 nHRing 0
Solubility: LogP 0.916 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 5 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 5 No. of Arom Bond 6
nHA 4 APOL 22.7043
nHD 3 BPOL 10.6297
QED 0.592
Synth 1.919
Natural Product Likeliness 1.095
NR-PPAR-gamma 0.166
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.031
CACO-2 -5.503
MDCK 0.00000739
BBB 0.269
PPB 0.559021
VDSS 0.476
FU 0.380244
CYP1A2-inh 0.027
CYP1A2-sub 0.483
CYP2c19-inh 0.025
CYP2c19-sub 0.048
CYP2c9-inh 0.076
CYP2c9-sub 0.088
CYP2d6-inh 0.011
CYP2d6-sub 0.129
CYP3a4-inh 0.034
CYP3a4-sub 0.038
CL 8.697
T12 0.95
hERG 0.026
Ames 0.016
ROA 0.023
SkinSen 0.451
Carcinogencity 0.029
EI 0.965
Respiratory 0.077
NR-Aromatase 0.01
Antiviral No
Prediction 0.876427