Chemoinformaics analysis of 3-(3,4-Dihydroxyphenyl)propionic acid


Molecular Weight 182.175 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -1.375 nHRing 0
Solubility: LogP 0.783 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 3 BPOL 10.9001
QED 0.612
Synth 1.815
Natural Product Likeliness 0.942
NR-PPAR-gamma 0.75
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.112
CACO-2 -5.328
MDCK 0.00000779
BBB 0.063
PPB 0.623359
VDSS 0.309
FU 0.221374
CYP1A2-inh 0.048
CYP1A2-sub 0.094
CYP2c19-inh 0.039
CYP2c19-sub 0.052
CYP2c9-inh 0.04
CYP2c9-sub 0.803
CYP2d6-inh 0.026
CYP2d6-sub 0.271
CYP3a4-inh 0.021
CYP3a4-sub 0.041
CL 17.444
T12 0.929
hERG 0.015
Ames 0.51
ROA 0.061
SkinSen 0.692
Carcinogencity 0.265
EI 0.945
Respiratory 0.06
NR-Aromatase 0.007
Antiviral No
Prediction 0.88769