Chemoinformaics analysis of 16-Anhydrogitoxigenin


Molecular Weight 202.253 nRot 1
Heavy Atom Molecular Weight 188.141 nRig 1
Exact Molecular Weight 202.099 nRing 2
Solubility: LogS -4.378 nHRing 2
Solubility: LogP 5.82 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 32.6491
nHD 0 BPOL 17.5169
QED 0.488
Synth 1.637
Natural Product Likeliness 0.433
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0
HIA 0.005
CACO-2 -4.96
MDCK 0.0000278
BBB 0.163
PPB 0.982013
VDSS 0.416
FU 0.0127862
CYP1A2-inh 0.256
CYP1A2-sub 0.202
CYP2c19-inh 0.099
CYP2c19-sub 0.213
CYP2c9-inh 0.249
CYP2c9-sub 0.986
CYP2d6-inh 0.007
CYP2d6-sub 0.069
CYP3a4-inh 0.017
CYP3a4-sub 0.024
CL 2.303
T12 0.718
hERG 0.04
Ames 0.006
ROA 0.037
SkinSen 0.807
Carcinogencity 0.078
EI 0.983
Respiratory 0.848
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.587475