Chemoinformaics analysis of AUREUSIDIN-6-GLUCOSIDE


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -3.327 nHRing 2
Solubility: LogP -0.248 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 57.2279
nHD 7 BPOL 26.1401
QED 0.238
Synth 4.03
Natural Product Likeliness 1.648
NR-PPAR-gamma 0.829
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.918
HIA 0.857
CACO-2 -6.172
MDCK 0.0000148
BBB 0.183
PPB 0.95992
VDSS 0.57
FU 0.0369202
CYP1A2-inh 0.137
CYP1A2-sub 0.027
CYP2c19-inh 0.022
CYP2c19-sub 0.055
CYP2c9-inh 0.014
CYP2c9-sub 0.11
CYP2d6-inh 0.062
CYP2d6-sub 0.171
CYP3a4-inh 0.082
CYP3a4-sub 0.031
CL 7.006
T12 0.631
hERG 0.015
Ames 0.812
ROA 0.619
SkinSen 0.313
Carcinogencity 0.873
EI 0.06
Respiratory 0.049
NR-Aromatase 0.687
Antiviral Yes
Prediction 0.930234