Chemoinformaics analysis of Chrysoobtusin-1-O-Beta-D-Glucopyranoside


Molecular Weight 520.487 nRot 7
Heavy Atom Molecular Weight 492.263 nRig 24
Exact Molecular Weight 520.158 nRing 4
Solubility: LogS -3.354 nHRing 1
Solubility: LogP 1.296 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 70.0442
nHD 4 BPOL 40.2418
QED 0.329
Synth 4.031
Natural Product Likeliness 1.477
NR-PPAR-gamma 0.042
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.352
Pgp-sub 0.942
HIA 0.458
CACO-2 -5.629
MDCK 0.0000303
BBB 0.166
PPB 0.654626
VDSS 0.566
FU 0.222287
CYP1A2-inh 0.014
CYP1A2-sub 0.926
CYP2c19-inh 0.011
CYP2c19-sub 0.843
CYP2c9-inh 0.003
CYP2c9-sub 0.319
CYP2d6-inh 0
CYP2d6-sub 0.183
CYP3a4-inh 0.05
CYP3a4-sub 0.415
CL 5.208
T12 0.173
hERG 0.051
Ames 0.668
ROA 0.292
SkinSen 0.012
Carcinogencity 0.046
EI 0.01
Respiratory 0.052
NR-Aromatase 0.596
Antiviral Yes
Prediction 0.949409