Chemoinformaics analysis of EMODIN-8-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 -3.504 nHRing 1
Solubility: LogP 1.058 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 0.824
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.375
Pgp-sub 0.948
HIA 0.843
CACO-2 -6.055
MDCK 0.0000104
BBB 0.076
PPB 0.874444
VDSS 0.779
FU 0.0563211
CYP1A2-inh 0.103
CYP1A2-sub 0.049
CYP2c19-inh 0.018
CYP2c19-sub 0.057
CYP2c9-inh 0.008
CYP2c9-sub 0.129
CYP2d6-inh 0.055
CYP2d6-sub 0.157
CYP3a4-inh 0.146
CYP3a4-sub 0.094
CL 7.778
T12 0.269
hERG 0.029
Ames 0.889
ROA 0.046
SkinSen 0.04
Carcinogencity 0.497
EI 0.057
Respiratory 0.023
NR-Aromatase 0.35
Antiviral Yes
Prediction 0.915089