Chemoinformaics analysis of emodin-8-o-beta-d-glucoside


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.303 nHRing 1
Solubility: LogP 1.425 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 3.936
Natural Product Likeliness 2.087
NR-PPAR-gamma 0.5
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.748
Pgp-sub 0.821
HIA 0.608
CACO-2 -6.18
MDCK 0.00000902
BBB 0.044
PPB 0.916118
VDSS 0.659
FU 0.0293053
CYP1A2-inh 0.357
CYP1A2-sub 0.058
CYP2c19-inh 0.025
CYP2c19-sub 0.059
CYP2c9-inh 0.038
CYP2c9-sub 0.09
CYP2d6-inh 0.136
CYP2d6-sub 0.149
CYP3a4-inh 0.191
CYP3a4-sub 0.068
CL 7.838
T12 0.413
hERG 0.136
Ames 0.889
ROA 0.028
SkinSen 0.157
Carcinogencity 0.2
EI 0.591
Respiratory 0.024
NR-Aromatase 0.143
Antiviral Yes
Prediction 0.915089