Chemoinformaics analysis of DICAFFEOYLPUTRESCINE


Molecular Weight 412.442 nRot 9
Heavy Atom Molecular Weight 388.25 nRig 16
Exact Molecular Weight 412.163 nRing 2
Solubility: LogS -3.029 nHRing 0
Solubility: LogP 2.202 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 59.755
nHD 6 BPOL 26.953
QED 0.212
Synth 2.49
Natural Product Likeliness 0.214
NR-PPAR-gamma 0.187
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.644
HIA 0.059
CACO-2 -5.806
MDCK 0.0000111
BBB 0.04
PPB 0.973027
VDSS 0.566
FU 0.0139281
CYP1A2-inh 0.28
CYP1A2-sub 0.046
CYP2c19-inh 0.228
CYP2c19-sub 0.047
CYP2c9-inh 0.443
CYP2c9-sub 0.814
CYP2d6-inh 0.054
CYP2d6-sub 0.626
CYP3a4-inh 0.323
CYP3a4-sub 0.063
CL 12.668
T12 0.933
hERG 0.242
Ames 0.206
ROA 0.47
SkinSen 0.966
Carcinogencity 0.212
EI 0.111
Respiratory 0.431
NR-Aromatase 0.475
Antiviral No
Prediction 0.567971