Chemoinformaics analysis of 19-Carboxydigitoxigenin


Molecular Weight 145.158 nRot 2
Heavy Atom Molecular Weight 134.07 nRig 11
Exact Molecular Weight 145.074 nRing 1
Solubility: LogS -3.936 nHRing 1
Solubility: LogP 4.009 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 20.8607
nHD 3 BPOL 12.4733
QED 0.536
Synth 4.298
Natural Product Likeliness 2.496
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.41
MDCK 0.0000199
BBB 0.17
PPB 0.888225
VDSS 1.763
FU 0.162842
CYP1A2-inh 0.095
CYP1A2-sub 0.58
CYP2c19-inh 0.187
CYP2c19-sub 0.942
CYP2c9-inh 0.143
CYP2c9-sub 0.693
CYP2d6-inh 0.009
CYP2d6-sub 0.811
CYP3a4-inh 0.15
CYP3a4-sub 0.405
CL 12.472
T12 0.157
hERG 0.012
Ames 0.009
ROA 0.024
SkinSen 0.33
Carcinogencity 0.609
EI 0.719
Respiratory 0.79
NR-Aromatase 0.03
Antiviral No
Prediction 0.951995