Chemoinformaics analysis of 1-(2,4,5-TRIMETHOXYPHENYL)PROPAN-1-ONE


Molecular Weight 224.256 nRot 5
Heavy Atom Molecular Weight 208.128 nRig 5
Exact Molecular Weight 224.105 nRing 1
Solubility: LogS -3.796 nHRing 0
Solubility: LogP 4.129 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 33.9167
nHD 0 BPOL 22.1273
QED 0.298
Synth 4.453
Natural Product Likeliness 2.359
NR-PPAR-gamma 0.765
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.586
CACO-2 -4.414
MDCK 0.0000263
BBB 0.057
PPB 1.00295
VDSS 2.011
FU 0.0152847
CYP1A2-inh 0.091
CYP1A2-sub 0.512
CYP2c19-inh 0.816
CYP2c19-sub 0.655
CYP2c9-inh 0.793
CYP2c9-sub 0.971
CYP2d6-inh 0.012
CYP2d6-sub 0.397
CYP3a4-inh 0.478
CYP3a4-sub 0.092
CL 8.74
T12 0.201
hERG 0.004
Ames 0.467
ROA 0.883
SkinSen 0.891
Carcinogencity 0.43
EI 0.365
Respiratory 0.976
NR-Aromatase 0.937
Antiviral No
Prediction 0.632663