Chemoinformaics analysis of 2-HYDROXY-5-METHYLBENZOIC ACID


Molecular Weight 152.149 nRot 1
Heavy Atom Molecular Weight 144.085 nRig 11
Exact Molecular Weight 152.047 nRing 1
Solubility: LogS -4.672 nHRing 0
Solubility: LogP 4.201 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 2 APOL 21.1003
nHD 2 BPOL 8.89366
QED 0.638
Synth 2.161
Natural Product Likeliness -0.031
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.018
HIA 0.003
CACO-2 -4.674
MDCK 0.0000193
BBB 0.071
PPB 0.936555
VDSS 1.245
FU 0.0827573
CYP1A2-inh 0.988
CYP1A2-sub 0.869
CYP2c19-inh 0.802
CYP2c19-sub 0.394
CYP2c9-inh 0.534
CYP2c9-sub 0.791
CYP2d6-inh 0.305
CYP2d6-sub 0.861
CYP3a4-inh 0.143
CYP3a4-sub 0.215
CL 9.477
T12 0.268
hERG 0.008
Ames 0.291
ROA 0.141
SkinSen 0.512
Carcinogencity 0.789
EI 0.977
Respiratory 0.151
NR-Aromatase 0.641
Antiviral No
Prediction 0.808153