Chemoinformaics analysis of 13-Isobutyryloxylupanine


Molecular Weight 334.46 nRot 2
Heavy Atom Molecular Weight 304.22 nRig 22
Exact Molecular Weight 334.226 nRing 4
Solubility: LogS -1.945 nHRing 4
Solubility: LogP 2.086 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 4
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 56.3398
nHD 0 BPOL 36.9882
QED 0.725
Synth 4.702
Natural Product Likeliness 1.167
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.051
Pgp-sub 0.011
HIA 0.002
CACO-2 -4.705
MDCK 0.0000358
BBB 0.513
PPB 0.245868
VDSS 0.987
FU 0.744847
CYP1A2-inh 0.012
CYP1A2-sub 0.046
CYP2c19-inh 0.024
CYP2c19-sub 0.795
CYP2c9-inh 0.003
CYP2c9-sub 0.123
CYP2d6-inh 0.483
CYP2d6-sub 0.588
CYP3a4-inh 0.127
CYP3a4-sub 0.622
CL 12.688
T12 0.247
hERG 0.035
Ames 0.009
ROA 0.012
SkinSen 0.805
Carcinogencity 0.727
EI 0.021
Respiratory 0.261
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.82969