Chemoinformaics analysis of Oleanolic Acid 3-O-caffeate


Molecular Weight 618.855 nRot 4
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -3.956 nHRing 0
Solubility: LogP 7.436 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 105.949
nHD 3 BPOL 57.6452
QED 0.135
Synth 4.838
Natural Product Likeliness 2.81
NR-PPAR-gamma 0.988
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.124
Pgp-sub 0
HIA 0.017
CACO-2 -5.259
MDCK 0.0000152
BBB 0.123
PPB 1.00804
VDSS 0.819
FU 0.0148649
CYP1A2-inh 0.014
CYP1A2-sub 0.338
CYP2c19-inh 0.062
CYP2c19-sub 0.713
CYP2c9-inh 0.094
CYP2c9-sub 0.967
CYP2d6-inh 0.164
CYP2d6-sub 0.581
CYP3a4-inh 0.106
CYP3a4-sub 0.285
CL 3.404
T12 0.039
hERG 0.005
Ames 0.024
ROA 0.066
SkinSen 0.041
Carcinogencity 0.045
EI 0.653
Respiratory 0.95
NR-Aromatase 0.821
Antiviral Yes
Prediction 0.833916