Chemoinformaics analysis of 3,4,5-TRIMETHOXYCINNAMIC-ACID


Molecular Weight 238.239 nRot 5
Heavy Atom Molecular Weight 224.127 nRig 8
Exact Molecular Weight 238.084 nRing 1
Solubility: LogS -2.449 nHRing 0
Solubility: LogP 1.938 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 33.3851
nHD 1 BPOL 20.1209
QED 0.792
Synth 1.866
Natural Product Likeliness 0.557
NR-PPAR-gamma 0.172
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.015
HIA 0.024
CACO-2 -4.7
MDCK 0.0000126
BBB 0.748
PPB 0.742131
VDSS 0.46
FU 0.142312
CYP1A2-inh 0.056
CYP1A2-sub 0.913
CYP2c19-inh 0.029
CYP2c19-sub 0.263
CYP2c9-inh 0.024
CYP2c9-sub 0.436
CYP2d6-inh 0.01
CYP2d6-sub 0.244
CYP3a4-inh 0.007
CYP3a4-sub 0.129
CL 7.233
T12 0.912
hERG 0.023
Ames 0.013
ROA 0.093
SkinSen 0.948
Carcinogencity 0.315
EI 0.806
Respiratory 0.609
NR-Aromatase 0.446
Antiviral No
Prediction 0.591811