Chemoinformaics analysis of 1-CAFFEYLGALACTOSE-6-SULFATE


Molecular Weight 260.22 nRot 7
Heavy Atom Molecular Weight 248.124 nRig 3
Exact Molecular Weight 260.02 nRing 0
Solubility: LogS 0.529 nHRing 0
Solubility: LogP -2.999 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 8 APOL 28.1395
nHD 5 BPOL 21.2985
QED 0.292
Synth 3.965
Natural Product Likeliness 1.698
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.066
HIA 0.877
CACO-2 -5.77
MDCK 0.00121657
BBB 0.555
PPB 0.185643
VDSS 0.354
FU 0.741019
CYP1A2-inh 0.001
CYP1A2-sub 0.032
CYP2c19-inh 0.015
CYP2c19-sub 0.043
CYP2c9-inh 0.002
CYP2c9-sub 0.143
CYP2d6-inh 0.001
CYP2d6-sub 0.096
CYP3a4-inh 0.002
CYP3a4-sub 0.001
CL 1.021
T12 0.846
hERG 0.17
Ames 0.372
ROA 0.076
SkinSen 0.396
Carcinogencity 0.051
EI 0.04
Respiratory 0.979
NR-Aromatase 0.003
Antiviral No
Prediction 0.843995