Chemoinformaics analysis of Ethyl benzoylacetate


Molecular Weight 192.214 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 8
Exact Molecular Weight 192.079 nRing 1
Solubility: LogS -2.575 nHRing 0
Solubility: LogP 1.971 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 3 No. of Arom Bond 6
nHA 3 APOL 28.7775
nHD 0 BPOL 15.5105
QED 0.415
Synth 1.59
Natural Product Likeliness -0.216
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.425
MDCK 0.0000512
BBB 0.992
PPB 0.546085
VDSS 0.45
FU 0.329161
CYP1A2-inh 0.968
CYP1A2-sub 0.119
CYP2c19-inh 0.799
CYP2c19-sub 0.148
CYP2c9-inh 0.453
CYP2c9-sub 0.124
CYP2d6-inh 0.008
CYP2d6-sub 0.125
CYP3a4-inh 0.046
CYP3a4-sub 0.268
CL 10.199
T12 0.86
hERG 0.155
Ames 0.133
ROA 0.273
SkinSen 0.798
Carcinogencity 0.344
EI 0.992
Respiratory 0.534
NR-Aromatase 0.013
Antiviral No
Prediction 0.712822