Chemoinformaics analysis of (+)-11-Isolupanine


Molecular Weight 248.37 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 248.189 nRing 4
Solubility: LogS -1.19 nHRing 4
Solubility: LogP 0.525 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 44.055
nHD 0 BPOL 28.365
QED 0.653
Synth 4.359
Natural Product Likeliness 0.932
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.991
HIA 0.013
CACO-2 -5.079
MDCK 0.00000936
BBB 0.634
PPB 0.145402
VDSS 1.517
FU 0.806161
CYP1A2-inh 0.028
CYP1A2-sub 0.097
CYP2c19-inh 0.048
CYP2c19-sub 0.741
CYP2c9-inh 0.008
CYP2c9-sub 0.073
CYP2d6-inh 0.622
CYP2d6-sub 0.58
CYP3a4-inh 0.017
CYP3a4-sub 0.381
CL 11.48
T12 0.395
hERG 0.154
Ames 0.009
ROA 0.019
SkinSen 0.957
Carcinogencity 0.597
EI 0.311
Respiratory 0.908
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.789944