Chemoinformaics analysis of 2-Butanone, 4-(2,4,6-trimethylphenyl)-


Molecular Weight 190.286 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 7
Exact Molecular Weight 190.136 nRing 1
Solubility: LogS -3.351 nHRing 0
Solubility: LogP 2.954 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 14 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 34.5143
nHD 0 BPOL 18.9257
QED 0.715
Synth 1.926
Natural Product Likeliness -0.201
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.473
Pgp-sub 0.023
HIA 0.004
CACO-2 -4.674
MDCK 0.000026
BBB 0.971
PPB 0.909559
VDSS 0.56
FU 0.0879697
CYP1A2-inh 0.511
CYP1A2-sub 0.928
CYP2c19-inh 0.502
CYP2c19-sub 0.93
CYP2c9-inh 0.091
CYP2c9-sub 0.788
CYP2d6-inh 0.192
CYP2d6-sub 0.931
CYP3a4-inh 0.113
CYP3a4-sub 0.464
CL 7.927
T12 0.767
hERG 0.024
Ames 0.014
ROA 0.008
SkinSen 0.132
Carcinogencity 0.064
EI 0.981
Respiratory 0.02
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.605427