Chemoinformaics analysis of OLEANOLIC-ACID-ACETATE


Molecular Weight 470.738 nRot 1
Heavy Atom Molecular Weight 420.338 nRig 27
Exact Molecular Weight 470.376 nRing 5
Solubility: LogS -5.636 nHRing 0
Solubility: LogP 6.852 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 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 31 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 87.5156
nHD 1 BPOL 52.7644
QED 0.322
Synth 4.608
Natural Product Likeliness 3.175
NR-PPAR-gamma 0.631
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.61
Pgp-sub 0
HIA 0.025
CACO-2 -5.001
MDCK 0.0000113
BBB 0.584
PPB 0.982749
VDSS 1.159
FU 0.0304132
CYP1A2-inh 0.016
CYP1A2-sub 0.413
CYP2c19-inh 0.066
CYP2c19-sub 0.961
CYP2c9-inh 0.155
CYP2c9-sub 0.415
CYP2d6-inh 0.093
CYP2d6-sub 0.808
CYP3a4-inh 0.373
CYP3a4-sub 0.592
CL 14.099
T12 0.01
hERG 0.005
Ames 0.027
ROA 0.141
SkinSen 0.013
Carcinogencity 0.032
EI 0.085
Respiratory 0.967
NR-Aromatase 0.602
Antiviral No
Prediction 0.614661