Chemoinformaics analysis of (Z)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)PROP-2-ENOIC ACID


Molecular Weight 224.212 nRot 4
Heavy Atom Molecular Weight 212.116 nRig 8
Exact Molecular Weight 224.068 nRing 1
Solubility: LogS -2.234 nHRing 0
Solubility: LogP 1.572 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 30.3815
nHD 2 BPOL 16.3785
QED 0.758
Synth 1.977
Natural Product Likeliness 0.76
NR-PPAR-gamma 0.829
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.04
HIA 0.165
CACO-2 -4.962
MDCK 0.0000126
BBB 0.271
PPB 0.88799
VDSS 0.45
FU 0.0938904
CYP1A2-inh 0.046
CYP1A2-sub 0.833
CYP2c19-inh 0.026
CYP2c19-sub 0.063
CYP2c9-inh 0.053
CYP2c9-sub 0.277
CYP2d6-inh 0.016
CYP2d6-sub 0.198
CYP3a4-inh 0.01
CYP3a4-sub 0.084
CL 7.776
T12 0.933
hERG 0.018
Ames 0.016
ROA 0.321
SkinSen 0.949
Carcinogencity 0.278
EI 0.94
Respiratory 0.428
NR-Aromatase 0.393
Antiviral No
Prediction 0.65034