Chemoinformaics analysis of Adenostemmoic acid G


Molecular Weight 350.455 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 22
Exact Molecular Weight 350.209 nRing 6
Solubility: LogS -3.404 nHRing 2
Solubility: LogP 1.955 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 57.4138
nHD 3 BPOL 32.7002
QED 0.711
Synth 6.534
Natural Product Likeliness 3.542
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.854
Pgp-sub 0.283
HIA 0.016
CACO-2 -5.29
MDCK 0.0000299
BBB 0.618
PPB 0.575872
VDSS 0.349
FU 0.33617
CYP1A2-inh 0.008
CYP1A2-sub 0.612
CYP2c19-inh 0.005
CYP2c19-sub 0.601
CYP2c9-inh 0.007
CYP2c9-sub 0.056
CYP2d6-inh 0.007
CYP2d6-sub 0.131
CYP3a4-inh 0.131
CYP3a4-sub 0.085
CL 3.09
T12 0.596
hERG 0.049
Ames 0.076
ROA 0.913
SkinSen 0.932
Carcinogencity 0.815
EI 0.316
Respiratory 0.976
NR-Aromatase 0.474
Antiviral Yes
Prediction 0.558202