Chemoinformaics analysis of O-Acetyloleanolic aldehyde


Molecular Weight 482.749 nRot 2
Heavy Atom Molecular Weight 432.349 nRig 28
Exact Molecular Weight 482.376 nRing 5
Solubility: LogS -6.653 nHRing 0
Solubility: LogP 7.071 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 89.1857
nHD 0 BPOL 53.6324
QED 0.228
Synth 4.824
Natural Product Likeliness 3.229
NR-PPAR-gamma 0.885
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.144
Pgp-sub 0
HIA 0.011
CACO-2 -5.05
MDCK 0.0000143
BBB 0.752
PPB 0.813368
VDSS 1.447
FU 0.0901071
CYP1A2-inh 0.011
CYP1A2-sub 0.139
CYP2c19-inh 0.061
CYP2c19-sub 0.82
CYP2c9-inh 0.208
CYP2c9-sub 0.113
CYP2d6-inh 0.796
CYP2d6-sub 0.074
CYP3a4-inh 0.871
CYP3a4-sub 0.726
CL 3.471
T12 0.026
hERG 0.027
Ames 0.007
ROA 0.09
SkinSen 0.945
Carcinogencity 0.081
EI 0.262
Respiratory 0.981
NR-Aromatase 0.672
Antiviral No
Prediction 0.600235