Chemoinformaics analysis of 2,4-Dihydroxybenzoic acid


Molecular Weight 154.121 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 36
Exact Molecular Weight 154.027 nRing 1
Solubility: LogS -4.997 nHRing 0
Solubility: LogP 6.236 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 0.213
Synth 2.959
Natural Product Likeliness 0.986
NR-PPAR-gamma 0.978
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.92
Pgp-sub 0.291
HIA 0.14
CACO-2 -4.975
MDCK 0.0000244
BBB 0
PPB 0.885609
VDSS 0.519
FU 0.111013
CYP1A2-inh 0.665
CYP1A2-sub 0.905
CYP2c19-inh 0.82
CYP2c19-sub 0.051
CYP2c9-inh 0.704
CYP2c9-sub 0.946
CYP2d6-inh 0.054
CYP2d6-sub 0.933
CYP3a4-inh 0.295
CYP3a4-sub 0.148
CL 4.42
T12 0.153
hERG 0.047
Ames 0.26
ROA 0.051
SkinSen 0.296
Carcinogencity 0.036
EI 0.501
Respiratory 0.167
NR-Aromatase 0.938
Antiviral No
Prediction 0.816835