Chemoinformaics analysis of EMODIN-6-MONOGLUCOSIDE


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.136 nHRing 1
Solubility: LogP 1.921 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 3.905
Natural Product Likeliness 1.795
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.419
Pgp-sub 0.886
HIA 0.85
CACO-2 -5.948
MDCK 0.0000131
BBB 0.05
PPB 0.90166
VDSS 0.702
FU 0.0301826
CYP1A2-inh 0.108
CYP1A2-sub 0.048
CYP2c19-inh 0.019
CYP2c19-sub 0.057
CYP2c9-inh 0.013
CYP2c9-sub 0.087
CYP2d6-inh 0.069
CYP2d6-sub 0.155
CYP3a4-inh 0.129
CYP3a4-sub 0.09
CL 5.557
T12 0.168
hERG 0.026
Ames 0.896
ROA 0.049
SkinSen 0.048
Carcinogencity 0.88
EI 0.065
Respiratory 0.036
NR-Aromatase 0.367
Antiviral Yes
Prediction 0.923062