Chemoinformaics analysis of  Ursolic-Acid-Lactone


Molecular Weight 456.711 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 30
Exact Molecular Weight 456.36 nRing 6
Solubility: LogS -5.735 nHRing 1
Solubility: LogP 5.762 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 84.5121
nHD 1 BPOL 50.7579
QED 0.409
Synth 6.233
Natural Product Likeliness 3.154
NR-PPAR-gamma 0.074
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.696
Pgp-sub 0
HIA 0.01
CACO-2 -5.111
MDCK 0.0000215
BBB 0.461
PPB 0.991815
VDSS 1.275
FU 0.0240838
CYP1A2-inh 0.011
CYP1A2-sub 0.49
CYP2c19-inh 0.056
CYP2c19-sub 0.954
CYP2c9-inh 0.113
CYP2c9-sub 0.108
CYP2d6-inh 0.018
CYP2d6-sub 0.624
CYP3a4-inh 0.288
CYP3a4-sub 0.585
CL 19.586
T12 0.011
hERG 0.024
Ames 0.022
ROA 0.317
SkinSen 0.111
Carcinogencity 0.02
EI 0.125
Respiratory 0.955
NR-Aromatase 0.746
Antiviral No
Prediction 0.718907