Chemoinformaics analysis of 5-O-CAFFEOYLSHIKIMIC-ACID


Molecular Weight 368.338 nRot 5
Heavy Atom Molecular Weight 348.178 nRig 15
Exact Molecular Weight 368.111 nRing 2
Solubility: LogS -1.356 nHRing 0
Solubility: LogP 0.135 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 8 APOL 48.9439
nHD 5 BPOL 25.2721
QED 0.347
Synth 3.774
Natural Product Likeliness 2.093
NR-PPAR-gamma 0.763
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.406
HIA 0.929
CACO-2 -6.036
MDCK 0.000117669
BBB 0.701
PPB 0.767901
VDSS 0.298
FU 0.183774
CYP1A2-inh 0.028
CYP1A2-sub 0.09
CYP2c19-inh 0.022
CYP2c19-sub 0.064
CYP2c9-inh 0.008
CYP2c9-sub 0.67
CYP2d6-inh 0.004
CYP2d6-sub 0.168
CYP3a4-inh 0.02
CYP3a4-sub 0.041
CL 3.019
T12 0.92
hERG 0.019
Ames 0.011
ROA 0.029
SkinSen 0.05
Carcinogencity 0.058
EI 0.016
Respiratory 0.029
NR-Aromatase 0.192
Antiviral Yes
Prediction 0.69606