Chemoinformaics analysis of emodin-8-o-glucoside


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.277 nHRing 1
Solubility: LogP 1.383 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 56.4259
nHD 6 BPOL 25.2721
QED 0.312
Synth 3.913
Natural Product Likeliness 2.008
NR-PPAR-gamma 0.477
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.752
Pgp-sub 0.837
HIA 0.6
CACO-2 -6.176
MDCK 0.00000883
BBB 0.043
PPB 0.916821
VDSS 0.637
FU 0.0300825
CYP1A2-inh 0.373
CYP1A2-sub 0.057
CYP2c19-inh 0.025
CYP2c19-sub 0.059
CYP2c9-inh 0.04
CYP2c9-sub 0.083
CYP2d6-inh 0.157
CYP2d6-sub 0.147
CYP3a4-inh 0.205
CYP3a4-sub 0.067
CL 7.764
T12 0.435
hERG 0.121
Ames 0.887
ROA 0.027
SkinSen 0.161
Carcinogencity 0.196
EI 0.596
Respiratory 0.025
NR-Aromatase 0.128
Antiviral Yes
Prediction 0.915089