Chemoinformaics analysis of 4-HYDROXY-3-METHOXY-BENZOIC ACID


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.771 nHRing 0
Solubility: LogP 1.396 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 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 4 No. of Arom Bond 6
nHA 3 APOL 21.9023
nHD 2 BPOL 10.6297
QED 0.693
Synth 1.542
Natural Product Likeliness 0.524
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.013
CACO-2 -5.159
MDCK 0.00000877
BBB 0.439
PPB 0.531658
VDSS 0.358
FU 0.360134
CYP1A2-inh 0.042
CYP1A2-sub 0.69
CYP2c19-inh 0.038
CYP2c19-sub 0.052
CYP2c9-inh 0.052
CYP2c9-sub 0.16
CYP2d6-inh 0.015
CYP2d6-sub 0.13
CYP3a4-inh 0.039
CYP3a4-sub 0.07
CL 7.899
T12 0.941
hERG 0.031
Ames 0.015
ROA 0.053
SkinSen 0.154
Carcinogencity 0.062
EI 0.988
Respiratory 0.12
NR-Aromatase 0.005
Antiviral No
Prediction 0.860129