Chemoinformaics analysis of aesculin and cichoriin


Molecular Weight 340.284 nRot 3
Heavy Atom Molecular Weight 324.156 nRig 18
Exact Molecular Weight 340.079 nRing 3
Solubility: LogS -1.864 nHRing 2
Solubility: LogP -0.622 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 42.9367
nHD 5 BPOL 22.1273
QED 0.429
Synth 3.732
Natural Product Likeliness 2.146
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.644
HIA 0.471
CACO-2 -6.013
MDCK 0.0000301
BBB 0.203
PPB 0.648617
VDSS 0.616
FU 0.322864
CYP1A2-inh 0.14
CYP1A2-sub 0.093
CYP2c19-inh 0.025
CYP2c19-sub 0.064
CYP2c9-inh 0.002
CYP2c9-sub 0.209
CYP2d6-inh 0.025
CYP2d6-sub 0.23
CYP3a4-inh 0.014
CYP3a4-sub 0.031
CL 3.843
T12 0.789
hERG 0.22
Ames 0.288
ROA 0.036
SkinSen 0.395
Carcinogencity 0.496
EI 0.147
Respiratory 0.029
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.589187