Chemoinformaics analysis of (E)-3-(3-HYDROXY-4-METHOXYPHENYL)PROP-2-ENOIC ACID


Molecular Weight 194.186 nRot 3
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -1.796 nHRing 0
Solubility: LogP 1.807 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 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 10 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 26.5759
nHD 2 BPOL 12.6361
QED 0.715
Synth 1.91
Natural Product Likeliness 0.908
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.097
HIA 0.029
CACO-2 -4.908
MDCK 0.0000149
BBB 0.325
PPB 0.894869
VDSS 0.34
FU 0.0645489
CYP1A2-inh 0.077
CYP1A2-sub 0.544
CYP2c19-inh 0.043
CYP2c19-sub 0.056
CYP2c9-inh 0.161
CYP2c9-sub 0.377
CYP2d6-inh 0.022
CYP2d6-sub 0.21
CYP3a4-inh 0.03
CYP3a4-sub 0.074
CL 7.361
T12 0.92
hERG 0.027
Ames 0.124
ROA 0.704
SkinSen 0.934
Carcinogencity 0.396
EI 0.972
Respiratory 0.75
NR-Aromatase 0.015
Antiviral No
Prediction 0.873498