Chemoinformaics analysis of 13-Isovaleroyloxylupanine


Molecular Weight 348.487 nRot 3
Heavy Atom Molecular Weight 316.231 nRig 22
Exact Molecular Weight 348.241 nRing 4
Solubility: LogS -3.036 nHRing 4
Solubility: LogP 2.648 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 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 59.3434
nHD 0 BPOL 38.9946
QED 0.735
Synth 4.703
Natural Product Likeliness 1.126
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.562
HIA 0.003
CACO-2 -4.76
MDCK 0.0000297
BBB 0.44
PPB 0.203466
VDSS 1.099
FU 0.67941
CYP1A2-inh 0.012
CYP1A2-sub 0.047
CYP2c19-inh 0.026
CYP2c19-sub 0.366
CYP2c9-inh 0.011
CYP2c9-sub 0.309
CYP2d6-inh 0.561
CYP2d6-sub 0.36
CYP3a4-inh 0.213
CYP3a4-sub 0.566
CL 14.428
T12 0.524
hERG 0.054
Ames 0.005
ROA 0.005
SkinSen 0.959
Carcinogencity 0.473
EI 0.03
Respiratory 0.186
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.794171