Chemoinformaics analysis of p-methoxy-phenyl-acetic acid


Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.559 nHRing 0
Solubility: LogP 1.46 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 2 APOL 24.1039
nHD 1 BPOL 12.6361
QED 0.736
Synth 1.331
Natural Product Likeliness -0.135
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.786
MDCK 0.0000408
BBB 0.256
PPB 0.766659
VDSS 0.204
FU 0.114829
CYP1A2-inh 0.053
CYP1A2-sub 0.761
CYP2c19-inh 0.09
CYP2c19-sub 0.679
CYP2c9-inh 0.056
CYP2c9-sub 0.959
CYP2d6-inh 0.008
CYP2d6-sub 0.644
CYP3a4-inh 0.01
CYP3a4-sub 0.192
CL 10.353
T12 0.855
hERG 0.023
Ames 0.046
ROA 0.05
SkinSen 0.234
Carcinogencity 0.614
EI 0.972
Respiratory 0.035
NR-Aromatase 0.006
Antiviral No
Prediction 0.881168