Chemoinformaics analysis of Ethyl acetate


Molecular Weight 88.106 nRot 1
Heavy Atom Molecular Weight 80.042 nRig 3
Exact Molecular Weight 88.0524 nRing 0
Solubility: LogS -5.38 nHRing 0
Solubility: LogP 6.242 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 13.6183
nHD 0 BPOL 10.6297
QED 0.334
Synth 2.397
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.685
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.479
MDCK 0.0000218
BBB 0.257
PPB 0.962237
VDSS 4.103
FU 0.0340864
CYP1A2-inh 0.978
CYP1A2-sub 0.155
CYP2c19-inh 0.676
CYP2c19-sub 0.238
CYP2c9-inh 0.712
CYP2c9-sub 0.854
CYP2d6-inh 0.135
CYP2d6-sub 0.073
CYP3a4-inh 0.403
CYP3a4-sub 0.184
CL 14.635
T12 0.313
hERG 0.021
Ames 0.004
ROA 0.024
SkinSen 0.945
Carcinogencity 0.213
EI 0.936
Respiratory 0.208
NR-Aromatase 0.032
Antiviral No
Prediction 0.984927