Chemoinformaics analysis of Aloe-emodin-glucoside


Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.424 nHRing 1
Solubility: LogP 1.563 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 0.306
Synth 3.846
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.796
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.668
Pgp-sub 0.124
HIA 0.892
CACO-2 -5.989
MDCK 0.00000522
BBB 0.058
PPB 0.914223
VDSS 0.894
FU 0.0456031
CYP1A2-inh 0.183
CYP1A2-sub 0.038
CYP2c19-inh 0.028
CYP2c19-sub 0.053
CYP2c9-inh 0.149
CYP2c9-sub 0.062
CYP2d6-inh 0.167
CYP2d6-sub 0.138
CYP3a4-inh 0.136
CYP3a4-sub 0.09
CL 4.611
T12 0.368
hERG 0.114
Ames 0.89
ROA 0.036
SkinSen 0.291
Carcinogencity 0.792
EI 0.69
Respiratory 0.014
NR-Aromatase 0.166
Antiviral Yes
Prediction 0.917397