Chemoinformaics analysis of 3-O-Acetyloleanolic acid


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.373 nHRing 0
Solubility: LogP 7.104 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 0.311
Synth 4.624
Natural Product Likeliness 3.217
NR-PPAR-gamma 0.761
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0
HIA 0.013
CACO-2 -5.31
MDCK 0.0000165
BBB 0.096
PPB 0.937574
VDSS 0.752
FU 0.0314593
CYP1A2-inh 0.01
CYP1A2-sub 0.157
CYP2c19-inh 0.027
CYP2c19-sub 0.868
CYP2c9-inh 0.256
CYP2c9-sub 0.79
CYP2d6-inh 0.013
CYP2d6-sub 0.168
CYP3a4-inh 0.287
CYP3a4-sub 0.378
CL 2.221
T12 0.042
hERG 0.004
Ames 0.006
ROA 0.127
SkinSen 0.075
Carcinogencity 0.12
EI 0.204
Respiratory 0.977
NR-Aromatase 0.657
Antiviral Yes
Prediction 0.735503