Chemoinformaics analysis of 2,4-dihydroxybenzoic acid


Molecular Weight 154.121 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 7
Exact Molecular Weight 154.027 nRing 1
Solubility: LogS -1.715 nHRing 0
Solubility: LogP 1.63 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 3 APOL 18.8988
nHD 3 BPOL 6.88724
QED 0.559
Synth 1.771
Natural Product Likeliness 0.746
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.016
CACO-2 -5.459
MDCK 0.00000531
BBB 0.138
PPB 0.512179
VDSS 0.355
FU 0.41707
CYP1A2-inh 0.052
CYP1A2-sub 0.082
CYP2c19-inh 0.039
CYP2c19-sub 0.046
CYP2c9-inh 0.172
CYP2c9-sub 0.194
CYP2d6-inh 0.027
CYP2d6-sub 0.141
CYP3a4-inh 0.076
CYP3a4-sub 0.039
CL 11.11
T12 0.941
hERG 0.041
Ames 0.015
ROA 0.214
SkinSen 0.252
Carcinogencity 0.044
EI 0.959
Respiratory 0.505
NR-Aromatase 0.004
Antiviral No
Prediction 0.816835