Chemoinformaics analysis of 2-Aminoacetophenone


Molecular Weight 135.166 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 26
Exact Molecular Weight 135.068 nRing 1
Solubility: LogS -2.611 nHRing 0
Solubility: LogP 0.462 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 21.2631
nHD 1 BPOL 9.32686
QED 0.114
Synth 4.659
Natural Product Likeliness 1.636
NR-PPAR-gamma 0.901
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.986
HIA 0.984
CACO-2 -6.281
MDCK 0.000068
BBB 0.193
PPB 0.963001
VDSS 0.339
FU 0.0693283
CYP1A2-inh 0.004
CYP1A2-sub 0.109
CYP2c19-inh 0.029
CYP2c19-sub 0.579
CYP2c9-inh 0.003
CYP2c9-sub 0.505
CYP2d6-inh 0.008
CYP2d6-sub 0.298
CYP3a4-inh 0.036
CYP3a4-sub 0.069
CL 1.579
T12 0.514
hERG 0.139
Ames 0.346
ROA 0.037
SkinSen 0.115
Carcinogencity 0.131
EI 0.005
Respiratory 0.032
NR-Aromatase 0.843
Antiviral No
Prediction 0.892946