Chemoinformaics analysis of 3F-alpha-D-Galactosylraffinose


Molecular Weight 666.579 nRot 11
Heavy Atom Molecular Weight 624.243 nRig 13
Exact Molecular Weight 666.222 nRing 4
Solubility: LogS -5.608 nHRing 4
Solubility: LogP 5.511 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 4
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 84.9273
nHD 14 BPOL 54.2867
QED 0.494
Synth 4.246
Natural Product Likeliness 3.276
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.653
Pgp-sub 0
HIA 0.002
CACO-2 -4.501
MDCK 0.0000117
BBB 0.236
PPB 0.941599
VDSS 3.43
FU 0.0583972
CYP1A2-inh 0.566
CYP1A2-sub 0.636
CYP2c19-inh 0.605
CYP2c19-sub 0.929
CYP2c9-inh 0.411
CYP2c9-sub 0.894
CYP2d6-inh 0.024
CYP2d6-sub 0.683
CYP3a4-inh 0.333
CYP3a4-sub 0.215
CL 9.268
T12 0.058
hERG 0.022
Ames 0.011
ROA 0.1
SkinSen 0.05
Carcinogencity 0.849
EI 0.96
Respiratory 0.954
NR-Aromatase 0.252
Antiviral Yes
Prediction 0.621486