Chemoinformaics analysis of ECHIOIDININ 5-O-GLUCOSIDE


Molecular Weight 446.408 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -3.682 nHRing 2
Solubility: LogP 1.438 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 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 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 5 BPOL 29.8826
QED 0.37
Synth 3.822
Natural Product Likeliness 1.749
NR-PPAR-gamma 0.915
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.631
HIA 0.806
CACO-2 -5.673
MDCK 0.0000459
BBB 0.473
PPB 0.754474
VDSS 0.88
FU 0.151674
CYP1A2-inh 0.058
CYP1A2-sub 0.101
CYP2c19-inh 0.023
CYP2c19-sub 0.139
CYP2c9-inh 0.016
CYP2c9-sub 0.683
CYP2d6-inh 0.062
CYP2d6-sub 0.437
CYP3a4-inh 0.036
CYP3a4-sub 0.052
CL 3.052
T12 0.39
hERG 0.03
Ames 0.646
ROA 0.025
SkinSen 0.037
Carcinogencity 0.456
EI 0.016
Respiratory 0.034
NR-Aromatase 0.903
Antiviral Yes
Prediction 0.853176