Chemoinformaics analysis of 2-METHYL-1-(2,4,6-TRIHYDROXYPHENYL)BUTAN-1-ONE


Molecular Weight 210.229 nRot 3
Heavy Atom Molecular Weight 196.117 nRig 7
Exact Molecular Weight 210.089 nRing 1
Solubility: LogS -2.576 nHRing 0
Solubility: LogP 2.732 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 30.9131
nHD 3 BPOL 14.9129
QED 0.667
Synth 2.889
Natural Product Likeliness 1.42
NR-PPAR-gamma 0.229
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.678
MDCK 0.0000145
BBB 0.053
PPB 0.956462
VDSS 0.51
FU 0.0323141
CYP1A2-inh 0.952
CYP1A2-sub 0.769
CYP2c19-inh 0.172
CYP2c19-sub 0.064
CYP2c9-inh 0.601
CYP2c9-sub 0.859
CYP2d6-inh 0.812
CYP2d6-sub 0.328
CYP3a4-inh 0.734
CYP3a4-sub 0.199
CL 13.241
T12 0.792
hERG 0.026
Ames 0.594
ROA 0.074
SkinSen 0.911
Carcinogencity 0.059
EI 0.948
Respiratory 0.475
NR-Aromatase 0.014
Antiviral No
Prediction 0.717827