Chemoinformaics analysis of BENZYLADENINE-3-O-BETA-D-GLUCOSIDE


Molecular Weight 387.396 nRot 5
Heavy Atom Molecular Weight 366.228 nRig 23
Exact Molecular Weight 387.154 nRing 4
Solubility: LogS -2.76 nHRing 3
Solubility: LogP -0.177 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 10 APOL 53.5727
nHD 5 BPOL 28.5033
QED 0.379
Synth 4.128
Natural Product Likeliness 0.867
NR-PPAR-gamma 0.04
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.747
HIA 0.988
CACO-2 -5.548
MDCK 0.00000524
BBB 0.743
PPB 0.262332
VDSS 2.621
FU 0.639908
CYP1A2-inh 0.028
CYP1A2-sub 0.131
CYP2c19-inh 0.017
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.31
CYP2d6-inh 0.066
CYP2d6-sub 0.046
CYP3a4-inh 0.06
CYP3a4-sub 0.107
CL 8.96
T12 0.689
hERG 0.049
Ames 0.082
ROA 0.456
SkinSen 0.084
Carcinogencity 0.039
EI 0.007
Respiratory 0.858
NR-Aromatase 0.926
Antiviral Yes
Prediction 0.89733