Chemoinformaics analysis of PATULETIN-3-O-BETA-D-GALACTOSIDE


Molecular Weight 494.405 nRot 5
Heavy Atom Molecular Weight 472.229 nRig 24
Exact Molecular Weight 494.106 nRing 4
Solubility: LogS -3.861 nHRing 2
Solubility: LogP -0.218 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 13 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 13 No. of Arom Bond 17
nHA 13 APOL 61.8354
nHD 8 BPOL 29.8826
QED 0.209
Synth 4.115
Natural Product Likeliness 2.14
NR-PPAR-gamma 0.937
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.871
HIA 0.822
CACO-2 -6.249
MDCK 0.0000156
BBB 0.041
PPB 0.846784
VDSS 0.905
FU 0.178226
CYP1A2-inh 0.039
CYP1A2-sub 0.066
CYP2c19-inh 0.01
CYP2c19-sub 0.054
CYP2c9-inh 0.007
CYP2c9-sub 0.187
CYP2d6-inh 0.015
CYP2d6-sub 0.165
CYP3a4-inh 0.038
CYP3a4-sub 0.011
CL 4.513
T12 0.863
hERG 0.027
Ames 0.811
ROA 0.07
SkinSen 0.185
Carcinogencity 0.039
EI 0.052
Respiratory 0.023
NR-Aromatase 0.857
Antiviral Yes
Prediction 0.813068