Chemoinformaics analysis of Hypoxanthine-9-L-Arabinofuranoside


Molecular Weight 266.257 nRot 2
Heavy Atom Molecular Weight 252.145 nRig 16
Exact Molecular Weight 266.102 nRing 3
Solubility: LogS -1.57 nHRing 2
Solubility: LogP -1.784 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 7 APOL 35.3131
nHD 4 BPOL 19.4729
QED 0.518
Synth 3.962
Natural Product Likeliness 1.013
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.96
HIA 0.932
CACO-2 -5.706
MDCK 0.00000518
BBB 0.869
PPB 0.161437
VDSS 0.642
FU 0.765927
CYP1A2-inh 0.005
CYP1A2-sub 0.832
CYP2c19-inh 0.01
CYP2c19-sub 0.101
CYP2c9-inh 0
CYP2c9-sub 0.893
CYP2d6-inh 0.002
CYP2d6-sub 0.063
CYP3a4-inh 0.017
CYP3a4-sub 0.048
CL 7.911
T12 0.827
hERG 0.028
Ames 0.026
ROA 0.272
SkinSen 0.065
Carcinogencity 0.099
EI 0.016
Respiratory 0.223
NR-Aromatase 0.217
Antiviral Yes
Prediction 0.878112