Chemoinformaics analysis of 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACID


Molecular Weight 180.159 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 31
Exact Molecular Weight 180.042 nRing 1
Solubility: LogS -2.744 nHRing 0
Solubility: LogP 0.229 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 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 8 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 23.5723
nHD 3 BPOL 8.89366
QED 0.273
Synth 5.484
Natural Product Likeliness 2.793
NR-PPAR-gamma 0.704
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.212
HIA 0.96
CACO-2 -5.993
MDCK 0.0000685
BBB 0.258
PPB 0.804357
VDSS 0.657
FU 0.216798
CYP1A2-inh 0.001
CYP1A2-sub 0.347
CYP2c19-inh 0.002
CYP2c19-sub 0.471
CYP2c9-inh 0.007
CYP2c9-sub 0.347
CYP2d6-inh 0.001
CYP2d6-sub 0.173
CYP3a4-inh 0.021
CYP3a4-sub 0.098
CL 4.204
T12 0.095
hERG 0.111
Ames 0.063
ROA 0.98
SkinSen 0.036
Carcinogencity 0.235
EI 0.005
Respiratory 0.899
NR-Aromatase 0.88
Antiviral No
Prediction 0.867575