Chemoinformaics analysis of Digitoxigenin-Alpha-L-Cymaroside


Molecular Weight 518.691 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 518.324 nRing 6
Solubility: LogS -4.793 nHRing 2
Solubility: LogP 3.564 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 86.3865
nHD 2 BPOL 53.9595
QED 0.476
Synth 5.18
Natural Product Likeliness 2.602
NR-PPAR-gamma 0.32
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.189
Pgp-sub 0.007
HIA 0.012
CACO-2 -4.85
MDCK 0.0000516
BBB 0.482
PPB 0.979225
VDSS 1.862
FU 0.0200169
CYP1A2-inh 0.005
CYP1A2-sub 0.883
CYP2c19-inh 0.017
CYP2c19-sub 0.846
CYP2c9-inh 0.099
CYP2c9-sub 0.213
CYP2d6-inh 0.01
CYP2d6-sub 0.802
CYP3a4-inh 0.109
CYP3a4-sub 0.562
CL 21.532
T12 0.046
hERG 0.452
Ames 0.026
ROA 0.984
SkinSen 0.582
Carcinogencity 0.069
EI 0.007
Respiratory 0.94
NR-Aromatase 0.815
Antiviral Yes
Prediction 0.646025