Chemoinformaics analysis of 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 -2.615 nHRing 0
Solubility: LogP 1.479 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 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 8 APOL 73.5362
nHD 5 BPOL 38.2878
QED 0.166
Synth 2.854
Natural Product Likeliness 0.4
NR-PPAR-gamma 0.101
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.993
HIA 0.963
CACO-2 -5.97
MDCK 0.0000042
BBB 0.007
PPB 0.720019
VDSS 1.584
FU 0.279669
CYP1A2-inh 0.159
CYP1A2-sub 0.451
CYP2c19-inh 0.039
CYP2c19-sub 0.058
CYP2c9-inh 0.03
CYP2c9-sub 0.202
CYP2d6-inh 0.022
CYP2d6-sub 0.864
CYP3a4-inh 0.05
CYP3a4-sub 0.224
CL 14.61
T12 0.918
hERG 0.426
Ames 0.066
ROA 0.451
SkinSen 0.969
Carcinogencity 0.041
EI 0.013
Respiratory 0.888
NR-Aromatase 0.836
Antiviral Yes
Prediction 0.873781