Chemoinformaics analysis of  Matairesinol-4-O-Beta-Glucopyranoside


Molecular Weight 520.531 nRot 9
Heavy Atom Molecular Weight 488.275 nRig 24
Exact Molecular Weight 520.194 nRing 4
Solubility: LogS -3.239 nHRing 2
Solubility: LogP 0.526 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 73.5794
nHD 5 BPOL 41.6506
QED 0.286
Synth 4.166
Natural Product Likeliness 1.88
NR-PPAR-gamma 0.029
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.144
HIA 0.669
CACO-2 -5.964
MDCK 0.000057
BBB 0.429
PPB 0.827431
VDSS 0.419
FU 0.145723
CYP1A2-inh 0.021
CYP1A2-sub 0.254
CYP2c19-inh 0.025
CYP2c19-sub 0.819
CYP2c9-inh 0.004
CYP2c9-sub 0.48
CYP2d6-inh 0.032
CYP2d6-sub 0.831
CYP3a4-inh 0.175
CYP3a4-sub 0.25
CL 11.114
T12 0.633
hERG 0.11
Ames 0.185
ROA 0.04
SkinSen 0.06
Carcinogencity 0.59
EI 0.007
Respiratory 0.015
NR-Aromatase 0.757
Antiviral Yes
Prediction 0.925771