Chemoinformaics analysis of Benzyl-6-O-Beta-D-Apiofuranosyl-Beta-D-Glucoside


Molecular Weight 402.396 nRot 7
Heavy Atom Molecular Weight 376.188 nRig 17
Exact Molecular Weight 402.153 nRing 3
Solubility: LogS -0.779 nHRing 2
Solubility: LogP -1.189 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 55.4166
nHD 6 BPOL 33.0274
QED 0.287
Synth 4.193
Natural Product Likeliness 2.075
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.188
HIA 0.968
CACO-2 -5.678
MDCK 0.000257092
BBB 0.403
PPB 0.204552
VDSS 0.367
FU 0.600783
CYP1A2-inh 0.003
CYP1A2-sub 0.057
CYP2c19-inh 0.008
CYP2c19-sub 0.117
CYP2c9-inh 0.001
CYP2c9-sub 0.039
CYP2d6-inh 0.003
CYP2d6-sub 0.122
CYP3a4-inh 0.005
CYP3a4-sub 0.034
CL 1.196
T12 0.452
hERG 0.105
Ames 0.226
ROA 0.068
SkinSen 0.045
Carcinogencity 0.042
EI 0.011
Respiratory 0.007
NR-Aromatase 0.316
Antiviral No
Prediction 0.520146