Chemoinformaics analysis of emodin-1-o-beta-d-glucoside


Molecular Weight 796.962 nRot 7
Heavy Atom Molecular Weight 740.514 nRig 22
Exact Molecular Weight 796.405 nRing 9
Solubility: LogS -8.197 nHRing 6
Solubility: LogP 13.068 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 114 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 12 APOL 124.108
nHD 4 BPOL 70.2876
QED 0.074
Synth 4.728
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.013
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.916
MDCK 0.00000451
BBB 0.071
PPB 1.03631
VDSS 5.034
FU 0.00593023
CYP1A2-inh 0.006
CYP1A2-sub 0.18
CYP2c19-inh 0.057
CYP2c19-sub 0.459
CYP2c9-inh 0.022
CYP2c9-sub 0.737
CYP2d6-inh 0.007
CYP2d6-sub 0.066
CYP3a4-inh 0.213
CYP3a4-sub 0.537
CL 6.644
T12 0.001
hERG 0.061
Ames 0.018
ROA 0.014
SkinSen 0.526
Carcinogencity 0.019
EI 0.008
Respiratory 0.338
NR-Aromatase 0.263
Antiviral Yes
Prediction 0.910926