Chemoinformaics analysis of Epilupeol (20[29]-lupen-3A-ol) Acetate


Molecular Weight 468.766 nRot 2
Heavy Atom Molecular Weight 416.35 nRig 27
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -6.983 nHRing 0
Solubility: LogP 7.598 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 89.7172
nHD 0 BPOL 54.7708
QED 0.299
Synth 4.692
Natural Product Likeliness 2.956
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.43
Pgp-sub 0
HIA 0.009
CACO-2 -4.949
MDCK 0.00000857
BBB 0.739
PPB 0.998632
VDSS 1.767
FU 0.0209319
CYP1A2-inh 0.021
CYP1A2-sub 0.406
CYP2c19-inh 0.054
CYP2c19-sub 0.969
CYP2c9-inh 0.07
CYP2c9-sub 0.392
CYP2d6-inh 0.018
CYP2d6-sub 0.778
CYP3a4-inh 0.161
CYP3a4-sub 0.64
CL 7.779
T12 0.009
hERG 0.028
Ames 0.015
ROA 0.152
SkinSen 0.073
Carcinogencity 0.009
EI 0.062
Respiratory 0.688
NR-Aromatase 0.263
Antiviral No
Prediction 0.67687