Chemoinformaics analysis of 4-(P-HYDROXYPHENYL)-2-BUTANONE-BETA-D-GLUCOSIDE


Molecular Weight 326.345 nRot 6
Heavy Atom Molecular Weight 304.169 nRig 13
Exact Molecular Weight 326.137 nRing 2
Solubility: LogS -1.327 nHRing 1
Solubility: LogP -0.685 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 7 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 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 47.0034
nHD 4 BPOL 26.4106
QED 0.551
Synth 3.381
Natural Product Likeliness 1.574
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.356
HIA 0.772
CACO-2 -5.213
MDCK 0.00025065
BBB 0.617
PPB 0.634673
VDSS 0.503
FU 0.388953
CYP1A2-inh 0.034
CYP1A2-sub 0.064
CYP2c19-inh 0.019
CYP2c19-sub 0.352
CYP2c9-inh 0.001
CYP2c9-sub 0.304
CYP2d6-inh 0.007
CYP2d6-sub 0.775
CYP3a4-inh 0.003
CYP3a4-sub 0.079
CL 1.994
T12 0.466
hERG 0.07
Ames 0.314
ROA 0.077
SkinSen 0.049
Carcinogencity 0.82
EI 0.013
Respiratory 0.009
NR-Aromatase 0.066
Antiviral Yes
Prediction 0.777661