Chemoinformaics analysis of 2-HYDROXY-4-METHOXYBENZOIC-ACID


Molecular Weight 336.296 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 7
Exact Molecular Weight 336.085 nRing 2
Solubility: LogS -2.194 nHRing 0
Solubility: LogP 2.278 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 6 APOL 43.8047
nHD 4 BPOL 21.2593
QED 0.693
Synth 1.588
Natural Product Likeliness 0.266
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.01
CACO-2 -5.102
MDCK 0.0000072
BBB 0.353
PPB 0.744181
VDSS 0.333
FU 0.214022
CYP1A2-inh 0.103
CYP1A2-sub 0.682
CYP2c19-inh 0.058
CYP2c19-sub 0.056
CYP2c9-inh 0.144
CYP2c9-sub 0.253
CYP2d6-inh 0.043
CYP2d6-sub 0.153
CYP3a4-inh 0.034
CYP3a4-sub 0.069
CL 7.511
T12 0.894
hERG 0.07
Ames 0.01
ROA 0.248
SkinSen 0.131
Carcinogencity 0.056
EI 0.964
Respiratory 0.509
NR-Aromatase 0.004
Antiviral No
Prediction 0.515893