Chemoinformaics analysis of Diferuloyl-Spermidine


Molecular Weight 643.737 nRot 17
Heavy Atom Molecular Weight 602.409 nRig 24
Exact Molecular Weight 643.289 nRing 3
Solubility: LogS -3.822 nHRing 0
Solubility: LogP 2.881 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 3
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 10 APOL 97.1745
nHD 5 BPOL 48.9175
QED 0.106
Synth 3.676
Natural Product Likeliness 0.317
NR-PPAR-gamma 0.067
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.707
Pgp-sub 0.927
HIA 0.943
CACO-2 -5.936
MDCK 0.00000884
BBB 0.008
PPB 0.951768
VDSS 1.06
FU 0.0189329
CYP1A2-inh 0.084
CYP1A2-sub 0.618
CYP2c19-inh 0.068
CYP2c19-sub 0.064
CYP2c9-inh 0.113
CYP2c9-sub 0.776
CYP2d6-inh 0.055
CYP2d6-sub 0.889
CYP3a4-inh 0.538
CYP3a4-sub 0.738
CL 9.368
T12 0.911
hERG 0.487
Ames 0.111
ROA 0.388
SkinSen 0.97
Carcinogencity 0.124
EI 0.008
Respiratory 0.713
NR-Aromatase 0.813
Antiviral Yes
Prediction 0.965401