Chemoinformaics analysis of  N(1)-N(10)-Caffeoyl-Feruloyl-Spermidine


Molecular Weight 483.565 nRot 13
Heavy Atom Molecular Weight 450.301 nRig 16
Exact Molecular Weight 483.237 nRing 2
Solubility: LogS -2.45 nHRing 0
Solubility: LogP 1.748 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 73.5362
nHD 5 BPOL 38.2878
QED 0.167
Synth 2.699
Natural Product Likeliness 0.149
NR-PPAR-gamma 0.439
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.99
HIA 0.955
CACO-2 -5.884
MDCK 0.00000497
BBB 0.029
PPB 0.923116
VDSS 0.862
FU 0.0565501
CYP1A2-inh 0.155
CYP1A2-sub 0.377
CYP2c19-inh 0.086
CYP2c19-sub 0.054
CYP2c9-inh 0.173
CYP2c9-sub 0.63
CYP2d6-inh 0.031
CYP2d6-sub 0.842
CYP3a4-inh 0.132
CYP3a4-sub 0.105
CL 10.42
T12 0.924
hERG 0.425
Ames 0.048
ROA 0.584
SkinSen 0.964
Carcinogencity 0.116
EI 0.014
Respiratory 0.923
NR-Aromatase 0.579
Antiviral Yes
Prediction 0.897477