Chemoinformaics analysis of 3,4 –dihydroxybenzoic acid


Molecular Weight 280.364 nRot 9
Heavy Atom Molecular Weight 256.172 nRig 7
Exact Molecular Weight 280.167 nRing 1
Solubility: LogS -3.774 nHRing 0
Solubility: LogP 4.867 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 45.931
nHD 2 BPOL 26.681
QED 0.407
Synth 1.878
Natural Product Likeliness 0.389
NR-PPAR-gamma 0.838
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.782
MDCK 0.0000247
BBB 0.208
PPB 0.979406
VDSS 1.635
FU 0.0257357
CYP1A2-inh 0.954
CYP1A2-sub 0.21
CYP2c19-inh 0.858
CYP2c19-sub 0.071
CYP2c9-inh 0.487
CYP2c9-sub 0.919
CYP2d6-inh 0.899
CYP2d6-sub 0.367
CYP3a4-inh 0.414
CYP3a4-sub 0.098
CL 11.876
T12 0.873
hERG 0.068
Ames 0.089
ROA 0.019
SkinSen 0.94
Carcinogencity 0.117
EI 0.976
Respiratory 0.216
NR-Aromatase 0.906
Antiviral Yes
Prediction 0.79482