Chemoinformaics analysis of trans-13-Cinnamoyloxylupanine


Molecular Weight 394.515 nRot 3
Heavy Atom Molecular Weight 364.275 nRig 29
Exact Molecular Weight 394.226 nRing 5
Solubility: LogS -4.336 nHRing 4
Solubility: LogP 3.288 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 0.582
Synth 4.733
Natural Product Likeliness 0.811
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.159
Pgp-sub 0.034
HIA 0.496
CACO-2 -4.87
MDCK 0.0000826
BBB 0.947
PPB 0.853216
VDSS 1.232
FU 0.134024
CYP1A2-inh 0.065
CYP1A2-sub 0.156
CYP2c19-inh 0.1
CYP2c19-sub 0.252
CYP2c9-inh 0.048
CYP2c9-sub 0.951
CYP2d6-inh 0.936
CYP2d6-sub 0.859
CYP3a4-inh 0.208
CYP3a4-sub 0.815
CL 6.723
T12 0.398
hERG 0.036
Ames 0.01
ROA 0.024
SkinSen 0.949
Carcinogencity 0.243
EI 0.035
Respiratory 0.337
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.693078