Chemoinformaics analysis of 13-Trans-cinnamoyloxylupanine


Molecular Weight 394.515 nRot 3
Heavy Atom Molecular Weight 364.275 nRig 29
Exact Molecular Weight 394.226 nRing 5
Solubility: LogS -3.64 nHRing 4
Solubility: LogP 3.007 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
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 24 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 64.6898
nHD 0 BPOL 36.9882
QED 0.584
Synth 4.583
Natural Product Likeliness 0.969
NR-PPAR-gamma 0.122
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.222
Pgp-sub 0.088
HIA 0.072
CACO-2 -4.826
MDCK 0.0000639
BBB 0.835
PPB 0.684292
VDSS 1.643
FU 0.344205
CYP1A2-inh 0.034
CYP1A2-sub 0.085
CYP2c19-inh 0.068
CYP2c19-sub 0.407
CYP2c9-inh 0.032
CYP2c9-sub 0.919
CYP2d6-inh 0.893
CYP2d6-sub 0.825
CYP3a4-inh 0.745
CYP3a4-sub 0.635
CL 9.254
T12 0.328
hERG 0.323
Ames 0.012
ROA 0.011
SkinSen 0.961
Carcinogencity 0.415
EI 0.055
Respiratory 0.639
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.723198