Chemoinformaics analysis of 3-(4-Hydroxyphenyl)Propionic Acid


Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.442 nHRing 0
Solubility: LogP 1.117 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 2 BPOL 10.9001
QED 0.713
Synth 1.521
Natural Product Likeliness 0.602
NR-PPAR-gamma 0.397
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.02
CACO-2 -5.163
MDCK 0.0000108
BBB 0.093
PPB 0.680971
VDSS 0.213
FU 0.21675
CYP1A2-inh 0.047
CYP1A2-sub 0.09
CYP2c19-inh 0.045
CYP2c19-sub 0.059
CYP2c9-inh 0.023
CYP2c9-sub 0.949
CYP2d6-inh 0.017
CYP2d6-sub 0.548
CYP3a4-inh 0.016
CYP3a4-sub 0.073
CL 13.199
T12 0.894
hERG 0.035
Ames 0.029
ROA 0.565
SkinSen 0.285
Carcinogencity 0.458
EI 0.972
Respiratory 0.042
NR-Aromatase 0.005
Antiviral No
Prediction 0.888168