Chemoinformaics analysis of 4-HYDROXY-3-METHOXYPHENYLACETIC ACID


Molecular Weight 182.175 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -0.361 nHRing 0
Solubility: LogP 0.742 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.9059
nHD 2 BPOL 12.6361
QED 0.732
Synth 1.676
Natural Product Likeliness 0.557
NR-PPAR-gamma 0.962
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.18
HIA 0.009
CACO-2 -5.016
MDCK 0.0000268
BBB 0.12
PPB 0.669098
VDSS 0.272
FU 0.187099
CYP1A2-inh 0.037
CYP1A2-sub 0.582
CYP2c19-inh 0.033
CYP2c19-sub 0.119
CYP2c9-inh 0.035
CYP2c9-sub 0.923
CYP2d6-inh 0.014
CYP2d6-sub 0.375
CYP3a4-inh 0.011
CYP3a4-sub 0.119
CL 13.755
T12 0.928
hERG 0.011
Ames 0.147
ROA 0.058
SkinSen 0.173
Carcinogencity 0.236
EI 0.962
Respiratory 0.056
NR-Aromatase 0.009
Antiviral No
Prediction 0.88169