Chemoinformaics analysis of Glaucarubol 15-O-beta-D-glucopyranoside


Molecular Weight 558.577 nRot 3
Heavy Atom Molecular Weight 520.273 nRig 30
Exact Molecular Weight 558.231 nRing 6
Solubility: LogS -1.82 nHRing 3
Solubility: LogP -1.454 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 79.1841
nHD 8 BPOL 45.9339
QED 0.126
Synth 6.89
Natural Product Likeliness 3.732
NR-PPAR-gamma 0.056
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.988
HIA 0.981
CACO-2 -6.241
MDCK 0.000276322
BBB 0.101
PPB 0.296548
VDSS 0.368
FU 0.488749
CYP1A2-inh 0
CYP1A2-sub 0.096
CYP2c19-inh 0.001
CYP2c19-sub 0.133
CYP2c9-inh 0
CYP2c9-sub 0.077
CYP2d6-inh 0
CYP2d6-sub 0.116
CYP3a4-inh 0.01
CYP3a4-sub 0.024
CL 1.173
T12 0.112
hERG 0.005
Ames 0.147
ROA 0.168
SkinSen 0.005
Carcinogencity 0.013
EI 0.003
Respiratory 0.102
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.803123