Chemoinformaics analysis of 3, 4- dihydroxybenzoic acid


Molecular Weight 334.288 nRot 1
Heavy Atom Molecular Weight 320.176 nRig 12
Exact Molecular Weight 334.091 nRing 3
Solubility: LogS -1.815 nHRing 2
Solubility: LogP 0.153 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 8 APOL 41.9271
nHD 4 BPOL 21.7789
QED 0.562
Synth 2.544
Natural Product Likeliness -0.75
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.079
Pgp-sub 0.981
HIA 0.007
CACO-2 -4.957
MDCK 0.00000483
BBB 0.88
PPB 0.502675
VDSS 1.38
FU 0.549736
CYP1A2-inh 0.236
CYP1A2-sub 0.975
CYP2c19-inh 0.023
CYP2c19-sub 0.349
CYP2c9-inh 0.005
CYP2c9-sub 0.834
CYP2d6-inh 0.006
CYP2d6-sub 0.069
CYP3a4-inh 0.029
CYP3a4-sub 0.79
CL 2.256
T12 0.828
hERG 0.012
Ames 0.022
ROA 0.982
SkinSen 0.058
Carcinogencity 0.067
EI 0.236
Respiratory 0.872
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.631184