Chemoinformaics analysis of Aloe C-glucosylchromone


Molecular Weight 540.565 nRot 8
Heavy Atom Molecular Weight 508.309 nRig 26
Exact Molecular Weight 540.2 nRing 4
Solubility: LogS -3.789 nHRing 2
Solubility: LogP 2.542 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 77.7874
nHD 4 BPOL 40.7826
QED 0.245
Synth 4.317
Natural Product Likeliness 1.858
NR-PPAR-gamma 0.942
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.915
HIA 0.869
CACO-2 -5.625
MDCK 0.0000494
BBB 0.7
PPB 0.822538
VDSS 0.989
FU 0.0775246
CYP1A2-inh 0.031
CYP1A2-sub 0.194
CYP2c19-inh 0.051
CYP2c19-sub 0.701
CYP2c9-inh 0.204
CYP2c9-sub 0.564
CYP2d6-inh 0.005
CYP2d6-sub 0.302
CYP3a4-inh 0.14
CYP3a4-sub 0.355
CL 5.943
T12 0.342
hERG 0.079
Ames 0.484
ROA 0.204
SkinSen 0.134
Carcinogencity 0.081
EI 0.005
Respiratory 0.035
NR-Aromatase 0.91
Antiviral Yes
Prediction 0.913891