Chemoinformaics analysis of  3-O-(Alpha-L-Arabinopyranosyl-Beta-D-Glucopyranosyl)-Oleanolic


Molecular Weight 792.02 nRot 7
Heavy Atom Molecular Weight 722.468 nRig 40
Exact Molecular Weight 791.482 nRing 7
Solubility: LogS -3.396 nHRing 2
Solubility: LogP 3.435 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 125 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 69 No. of Saturated Hetero Cycles 2
No. of Carbon atom 43 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 128.543
nHD 7 BPOL 78.4713
QED 0.146
Synth 5.775
Natural Product Likeliness 2.683
NR-PPAR-gamma 0.893
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.071
Pgp-sub 0.001
HIA 0.874
CACO-2 -5.462
MDCK 0.0000247
BBB 0.042
PPB 0.903527
VDSS 0.637
FU 0.0959133
CYP1A2-inh 0
CYP1A2-sub 0.13
CYP2c19-inh 0.002
CYP2c19-sub 0.381
CYP2c9-inh 0.002
CYP2c9-sub 0.085
CYP2d6-inh 0.007
CYP2d6-sub 0.11
CYP3a4-inh 0.061
CYP3a4-sub 0.076
CL 1.191
T12 0.022
hERG 0.003
Ames 0.101
ROA 0.198
SkinSen 0.002
Carcinogencity 0.021
EI 0.002
Respiratory 0.382
NR-Aromatase 0.864
Antiviral Yes
Prediction 0.852545