Chemoinformaics analysis of 1-(4-METHYLPHENYL)ETHANONE


Molecular Weight 134.178 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 42
Exact Molecular Weight 134.073 nRing 1
Solubility: LogS -5.145 nHRing 0
Solubility: LogP 5.994 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 22.4999
nHD 0 BPOL 10.9001
QED 0.238
Synth 5.725
Natural Product Likeliness 1.667
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.192
HIA 0.006
CACO-2 -5.618
MDCK 0.0000247
BBB 0.287
PPB 0.71774
VDSS 0.929
FU 0.135255
CYP1A2-inh 0.041
CYP1A2-sub 0.971
CYP2c19-inh 0.062
CYP2c19-sub 0.981
CYP2c9-inh 0.024
CYP2c9-sub 0.602
CYP2d6-inh 0.01
CYP2d6-sub 0.964
CYP3a4-inh 0.101
CYP3a4-sub 0.962
CL 9.019
T12 0.18
hERG 0.987
Ames 0.084
ROA 0.216
SkinSen 0.532
Carcinogencity 0.031
EI 0.004
Respiratory 0.511
NR-Aromatase 0.471
Antiviral No
Prediction 0.904329