Chemoinformaics analysis of Atractylenolide II


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 16
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -4.051 nHRing 1
Solubility: LogP 3.879 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.691
Synth 4.349
Natural Product Likeliness 2.272
NR-PPAR-gamma 0.079
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.699
MDCK 0.0000239
BBB 0.336
PPB 0.969726
VDSS 1.419
FU 0.0365438
CYP1A2-inh 0.346
CYP1A2-sub 0.63
CYP2c19-inh 0.103
CYP2c19-sub 0.683
CYP2c9-inh 0.261
CYP2c9-sub 0.657
CYP2d6-inh 0.039
CYP2d6-sub 0.872
CYP3a4-inh 0.105
CYP3a4-sub 0.191
CL 7.879
T12 0.369
hERG 0.003
Ames 0.046
ROA 0.279
SkinSen 0.312
Carcinogencity 0.552
EI 0.264
Respiratory 0.882
NR-Aromatase 0.803
Antiviral Yes
Prediction 0.846219