Chemoinformaics analysis of 13-Cis-cinnamoyloxylupanine


Molecular Weight 394.515 nRot 3
Heavy Atom Molecular Weight 364.275 nRig 29
Exact Molecular Weight 394.226 nRing 5
Solubility: LogS -3.145 nHRing 4
Solubility: LogP 3.205 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 0.027
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.07
Pgp-sub 0.012
HIA 0.039
CACO-2 -4.756
MDCK 0.0000591
BBB 0.867
PPB 0.774787
VDSS 3.692
FU 0.174143
CYP1A2-inh 0.028
CYP1A2-sub 0.078
CYP2c19-inh 0.058
CYP2c19-sub 0.639
CYP2c9-inh 0.024
CYP2c9-sub 0.027
CYP2d6-inh 0.949
CYP2d6-sub 0.177
CYP3a4-inh 0.693
CYP3a4-sub 0.665
CL 11.535
T12 0.444
hERG 0.219
Ames 0.007
ROA 0.015
SkinSen 0.941
Carcinogencity 0.317
EI 0.025
Respiratory 0.306
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.723198