Chemoinformaics analysis of Adenostemmoic acid F


Molecular Weight 350.455 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 22
Exact Molecular Weight 350.209 nRing 6
Solubility: LogS -3.817 nHRing 2
Solubility: LogP 1.757 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 0.676
Synth 6.468
Natural Product Likeliness 3.131
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.154
Pgp-sub 0.026
HIA 0.009
CACO-2 -5.589
MDCK 0.0000161
BBB 0.814
PPB 0.635537
VDSS 0.37
FU 0.377189
CYP1A2-inh 0.006
CYP1A2-sub 0.787
CYP2c19-inh 0.008
CYP2c19-sub 0.634
CYP2c9-inh 0.02
CYP2c9-sub 0.045
CYP2d6-inh 0.006
CYP2d6-sub 0.127
CYP3a4-inh 0.242
CYP3a4-sub 0.108
CL 2.079
T12 0.704
hERG 0.043
Ames 0.049
ROA 0.872
SkinSen 0.87
Carcinogencity 0.846
EI 0.07
Respiratory 0.974
NR-Aromatase 0.748
Antiviral Yes
Prediction 0.544625