Chemoinformaics analysis of Galangin 3-methyl ether


Molecular Weight 284.267 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -3.497 nHRing 1
Solubility: LogP 3.239 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 38.7315
nHD 2 BPOL 16.3785
QED 0.756
Synth 2.181
Natural Product Likeliness 1.337
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.262
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.851
MDCK 0.0000144
BBB 0.024
PPB 0.966199
VDSS 0.605
FU 0.0436836
CYP1A2-inh 0.978
CYP1A2-sub 0.731
CYP2c19-inh 0.743
CYP2c19-sub 0.064
CYP2c9-inh 0.799
CYP2c9-sub 0.922
CYP2d6-inh 0.817
CYP2d6-sub 0.376
CYP3a4-inh 0.658
CYP3a4-sub 0.122
CL 4.681
T12 0.851
hERG 0.019
Ames 0.663
ROA 0.145
SkinSen 0.636
Carcinogencity 0.15
EI 0.923
Respiratory 0.24
NR-Aromatase 0.89
Antiviral Yes
Prediction 0.777567