Chemoinformaics analysis of digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside]


Molecular Weight 696.831 nRot 7
Heavy Atom Molecular Weight 640.383 nRig 37
Exact Molecular Weight 696.372 nRing 7
Solubility: LogS -3.086 nHRing 3
Solubility: LogP 1.67 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 105 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 107.886
nHD 6 BPOL 67.4636
QED 0.204
Synth 5.69
Natural Product Likeliness 2.408
NR-PPAR-gamma 0.341
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.042
HIA 0.98
CACO-2 -5.748
MDCK 0.0000737
BBB 0.079
PPB 0.930169
VDSS 0.631
FU 0.0727926
CYP1A2-inh 0
CYP1A2-sub 0.372
CYP2c19-inh 0.001
CYP2c19-sub 0.217
CYP2c9-inh 0.003
CYP2c9-sub 0.076
CYP2d6-inh 0.001
CYP2d6-sub 0.199
CYP3a4-inh 0.017
CYP3a4-sub 0.083
CL 0.824
T12 0.049
hERG 0.151
Ames 0.079
ROA 0.982
SkinSen 0.023
Carcinogencity 0.042
EI 0.003
Respiratory 0.91
NR-Aromatase 0.837
Antiviral Yes
Prediction 0.848034