Chemoinformaics analysis of Oleanolic acid acetate


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 13
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -3.54 nHRing 0
Solubility: LogP 2.578 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 89.9876
nHD 1 BPOL 53.6324
QED 0.727
Synth 2.832
Natural Product Likeliness 1.208
NR-PPAR-gamma 0.331
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.685
HIA 0.023
CACO-2 -4.728
MDCK 0.0000119
BBB 0.087
PPB 0.983046
VDSS 0.522
FU 0.0143496
CYP1A2-inh 0.663
CYP1A2-sub 0.913
CYP2c19-inh 0.207
CYP2c19-sub 0.673
CYP2c9-inh 0.441
CYP2c9-sub 0.829
CYP2d6-inh 0.42
CYP2d6-sub 0.919
CYP3a4-inh 0.663
CYP3a4-sub 0.715
CL 14.188
T12 0.903
hERG 0.124
Ames 0.034
ROA 0.066
SkinSen 0.936
Carcinogencity 0.346
EI 0.478
Respiratory 0.508
NR-Aromatase 0.757
Antiviral Yes
Prediction 0.735503