Chemoinformaics analysis of Digitoxingenin beta-gentiobiosyl-alpha-L-cymaroside


Molecular Weight 842.973 nRot 10
Heavy Atom Molecular Weight 776.445 nRig 43
Exact Molecular Weight 842.43 nRing 8
Solubility: LogS -2.194 nHRing 4
Solubility: LogP -0.313 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 125 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 127.782
nHD 8 BPOL 80.9677
QED 0.147
Synth 6.132
Natural Product Likeliness 2.315
NR-PPAR-gamma 0.649
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.145
Pgp-sub 0.05
HIA 0.985
CACO-2 -6.046
MDCK 0.000129377
BBB 0.076
PPB 0.892952
VDSS 0.19
FU 0.102448
CYP1A2-inh 0
CYP1A2-sub 0.173
CYP2c19-inh 0.001
CYP2c19-sub 0.095
CYP2c9-inh 0
CYP2c9-sub 0.06
CYP2d6-inh 0
CYP2d6-sub 0.148
CYP3a4-inh 0.009
CYP3a4-sub 0.052
CL 0.49
T12 0.041
hERG 0.231
Ames 0.109
ROA 0.989
SkinSen 0.018
Carcinogencity 0.058
EI 0.002
Respiratory 0.68
NR-Aromatase 0.849
Antiviral Yes
Prediction 0.851005