Chemoinformaics analysis of (2s,3s)-glucodistylin


Molecular Weight 466.395 nRot 4
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 466.111 nRing 4
Solubility: LogS -3.253 nHRing 2
Solubility: LogP -0.292 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 59.3634
nHD 8 BPOL 28.1466
QED 0.256
Synth 4.344
Natural Product Likeliness 2.494
NR-PPAR-gamma 0.319
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.032
HIA 0.783
CACO-2 -6.668
MDCK 0.00000614
BBB 0.073
PPB 0.904701
VDSS 0.542
FU 0.138628
CYP1A2-inh 0.052
CYP1A2-sub 0.039
CYP2c19-inh 0.027
CYP2c19-sub 0.049
CYP2c9-inh 0.048
CYP2c9-sub 0.278
CYP2d6-inh 0.095
CYP2d6-sub 0.189
CYP3a4-inh 0.335
CYP3a4-sub 0.07
CL 4.552
T12 0.687
hERG 0.184
Ames 0.677
ROA 0.062
SkinSen 0.929
Carcinogencity 0.167
EI 0.794
Respiratory 0.024
NR-Aromatase 0.312
Antiviral Yes
Prediction 0.821502