Chemoinformaics analysis of Phenethyl 2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside


Molecular Weight 416.423 nRot 7
Heavy Atom Molecular Weight 388.199 nRig 18
Exact Molecular Weight 416.168 nRing 3
Solubility: LogS -0.618 nHRing 2
Solubility: LogP -1.42 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 58.4202
nHD 6 BPOL 35.0338
QED 0.281
Synth 4.104
Natural Product Likeliness 1.939
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.222
HIA 0.987
CACO-2 -5.456
MDCK 0.00020653
BBB 0.421
PPB 0.207119
VDSS 0.355
FU 0.546803
CYP1A2-inh 0.002
CYP1A2-sub 0.032
CYP2c19-inh 0.009
CYP2c19-sub 0.067
CYP2c9-inh 0
CYP2c9-sub 0.081
CYP2d6-inh 0.001
CYP2d6-sub 0.126
CYP3a4-inh 0.003
CYP3a4-sub 0.02
CL 1.299
T12 0.369
hERG 0.046
Ames 0.163
ROA 0.048
SkinSen 0.03
Carcinogencity 0.049
EI 0.01
Respiratory 0.009
NR-Aromatase 0.106
Antiviral Yes
Prediction 0.516159