Chemoinformaics analysis of 6-O-Acetylarbutin


Molecular Weight 314.29 nRot 4
Heavy Atom Molecular Weight 296.146 nRig 13
Exact Molecular Weight 314.1 nRing 2
Solubility: LogS -1.517 nHRing 1
Solubility: LogP -0.662 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 41.7983
nHD 4 BPOL 24.1337
QED 0.529
Synth 3.411
Natural Product Likeliness 1.933
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.088
HIA 0.859
CACO-2 -5.823
MDCK 0.000185992
BBB 0.627
PPB 0.214051
VDSS 0.376
FU 0.697671
CYP1A2-inh 0.022
CYP1A2-sub 0.043
CYP2c19-inh 0.017
CYP2c19-sub 0.233
CYP2c9-inh 0.002
CYP2c9-sub 0.397
CYP2d6-inh 0.008
CYP2d6-sub 0.306
CYP3a4-inh 0.013
CYP3a4-sub 0.06
CL 2.308
T12 0.658
hERG 0.027
Ames 0.425
ROA 0.168
SkinSen 0.058
Carcinogencity 0.852
EI 0.031
Respiratory 0.024
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.852686