Chemoinformaics analysis of Glucodigitoxigenin


Molecular Weight 536.662 nRot 4
Heavy Atom Molecular Weight 492.31 nRig 31
Exact Molecular Weight 536.299 nRing 6
Solubility: LogS -3.177 nHRing 2
Solubility: LogP 1.838 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 84.9869
nHD 5 BPOL 50.2171
QED 0.319
Synth 5.148
Natural Product Likeliness 2.586
NR-PPAR-gamma 0.255
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.027
HIA 0.935
CACO-2 -5.436
MDCK 0.0000379
BBB 0.23
PPB 0.950564
VDSS 1.118
FU 0.0474818
CYP1A2-inh 0.003
CYP1A2-sub 0.335
CYP2c19-inh 0.004
CYP2c19-sub 0.373
CYP2c9-inh 0.014
CYP2c9-sub 0.532
CYP2d6-inh 0.002
CYP2d6-sub 0.34
CYP3a4-inh 0.028
CYP3a4-sub 0.086
CL 4.995
T12 0.112
hERG 0.083
Ames 0.064
ROA 0.964
SkinSen 0.07
Carcinogencity 0.066
EI 0.005
Respiratory 0.917
NR-Aromatase 0.834
Antiviral Yes
Prediction 0.708379