Chemoinformaics analysis of desacetyl asperulosidic acid


Molecular Weight 390.341 nRot 5
Heavy Atom Molecular Weight 368.165 nRig 17
Exact Molecular Weight 390.116 nRing 3
Solubility: LogS -0.538 nHRing 2
Solubility: LogP -1.172 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 10 APOL 50.2114
nHD 7 BPOL 28.1466
QED 0.233
Synth 4.828
Natural Product Likeliness 2.85
NR-PPAR-gamma 0.001
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.188
HIA 0.783
CACO-2 -6.478
MDCK 0.000169437
BBB 0.279
PPB 0.216413
VDSS 0.272
FU 0.595895
CYP1A2-inh 0.016
CYP1A2-sub 0.014
CYP2c19-inh 0.015
CYP2c19-sub 0.048
CYP2c9-inh 0.002
CYP2c9-sub 0.037
CYP2d6-inh 0.011
CYP2d6-sub 0.093
CYP3a4-inh 0.011
CYP3a4-sub 0.017
CL 1.41
T12 0.903
hERG 0.032
Ames 0.07
ROA 0.134
SkinSen 0.093
Carcinogencity 0.924
EI 0.067
Respiratory 0.474
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.651336