Chemoinformaics analysis of benzyl 6-O- á-L-rahamnopyranosyl-b-D-glucopyranoside


Molecular Weight 97.015 nRot 0
Heavy Atom Molecular Weight 97.015 nRig 1
Exact Molecular Weight 96.9901 nRing 0
Solubility: LogS -0.385 nHRing 0
Solubility: LogP 0.367 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 6 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 0 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 5.813
nHD 0 BPOL 4.207
QED 0.434
Synth 3.395
Natural Product Likeliness -0.56
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.401
MDCK 0.0000238
BBB 0.908
PPB 0.404443
VDSS 1.941
FU 0.612514
CYP1A2-inh 0.343
CYP1A2-sub 0.847
CYP2c19-inh 0.109
CYP2c19-sub 0.807
CYP2c9-inh 0.013
CYP2c9-sub 0.295
CYP2d6-inh 0.029
CYP2d6-sub 0.29
CYP3a4-inh 0.014
CYP3a4-sub 0.268
CL 7.832
T12 0.625
hERG 0.02
Ames 0.805
ROA 0.948
SkinSen 0.869
Carcinogencity 0.76
EI 0.979
Respiratory 0.983
NR-Aromatase 0.011
Antiviral No
Prediction 0.933