Chemoinformaics analysis of Sexangularetin 3-glucoside


Molecular Weight 478.406 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 24
Exact Molecular Weight 478.111 nRing 4
Solubility: LogS -4.017 nHRing 2
Solubility: LogP -0.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 61.0334
nHD 7 BPOL 29.8826
QED 0.254
Synth 4.026
Natural Product Likeliness 2.153
NR-PPAR-gamma 0.869
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.834
HIA 0.622
CACO-2 -6.181
MDCK 0.0000191
BBB 0.047
PPB 0.832744
VDSS 0.946
FU 0.150831
CYP1A2-inh 0.04
CYP1A2-sub 0.07
CYP2c19-inh 0.012
CYP2c19-sub 0.058
CYP2c9-inh 0.01
CYP2c9-sub 0.404
CYP2d6-inh 0.033
CYP2d6-sub 0.171
CYP3a4-inh 0.054
CYP3a4-sub 0.02
CL 4.772
T12 0.793
hERG 0.014
Ames 0.82
ROA 0.117
SkinSen 0.06
Carcinogencity 0.097
EI 0.016
Respiratory 0.024
NR-Aromatase 0.917
Antiviral Yes
Prediction 0.932103