Chemoinformaics analysis of 13-Tigloyloxylupanine


Molecular Weight 346.471 nRot 2
Heavy Atom Molecular Weight 316.231 nRig 23
Exact Molecular Weight 346.226 nRing 4
Solubility: LogS -2.476 nHRing 4
Solubility: LogP 2.381 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 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 30 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 58.0098
nHD 0 BPOL 36.9882
QED 0.57
Synth 5.044
Natural Product Likeliness 1.435
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.157
Pgp-sub 0.004
HIA 0.035
CACO-2 -4.733
MDCK 0.0000295
BBB 0.495
PPB 0.600309
VDSS 1.434
FU 0.446321
CYP1A2-inh 0.029
CYP1A2-sub 0.115
CYP2c19-inh 0.079
CYP2c19-sub 0.656
CYP2c9-inh 0.022
CYP2c9-sub 0.268
CYP2d6-inh 0.947
CYP2d6-sub 0.674
CYP3a4-inh 0.069
CYP3a4-sub 0.875
CL 8.926
T12 0.662
hERG 0.016
Ames 0.007
ROA 0.01
SkinSen 0.932
Carcinogencity 0.234
EI 0.05
Respiratory 0.419
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.73335