Chemoinformaics analysis of 5-CAFFEOYL-SHIKIMIC-ACID


Molecular Weight 360.359 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 17
Exact Molecular Weight 360.142 nRing 3
Solubility: LogS -0.668 nHRing 2
Solubility: LogP -0.745 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 49.941
nHD 5 BPOL 30.153
QED 0.417
Synth 4.597
Natural Product Likeliness 2.858
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.017
HIA 0.939
CACO-2 -6.054
MDCK 0.00015112
BBB 0.659
PPB 0.218512
VDSS 0.293
FU 0.576754
CYP1A2-inh 0.006
CYP1A2-sub 0.044
CYP2c19-inh 0.012
CYP2c19-sub 0.066
CYP2c9-inh 0.002
CYP2c9-sub 0.173
CYP2d6-inh 0.004
CYP2d6-sub 0.124
CYP3a4-inh 0.007
CYP3a4-sub 0.069
CL 1.612
T12 0.559
hERG 0.029
Ames 0.051
ROA 0.23
SkinSen 0.029
Carcinogencity 0.922
EI 0.008
Respiratory 0.202
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.796793