Chemoinformaics analysis of BENZYLADENINE-7-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 -2.188 nHRing 3
Solubility: LogP -0.375 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 4.262
Natural Product Likeliness 0.76
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.754
HIA 0.987
CACO-2 -5.67
MDCK 0.00000586
BBB 0.774
PPB 0.27749
VDSS 2.776
FU 0.658991
CYP1A2-inh 0.027
CYP1A2-sub 0.186
CYP2c19-inh 0.018
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.161
CYP2d6-inh 0.011
CYP2d6-sub 0.054
CYP3a4-inh 0.029
CYP3a4-sub 0.073
CL 7.808
T12 0.687
hERG 0.053
Ames 0.084
ROA 0.388
SkinSen 0.062
Carcinogencity 0.043
EI 0.007
Respiratory 0.924
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.895026