Chemoinformaics analysis of 2-aminoethyl Acetate


Molecular Weight 103.121 nRot 2
Heavy Atom Molecular Weight 94.049 nRig 1
Exact Molecular Weight 103.063 nRing 0
Solubility: LogS -3.976 nHRing 0
Solubility: LogP 5.321 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 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 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 15.3851
nHD 1 BPOL 11.0629
QED 0.518
Synth 1.61
Natural Product Likeliness 0.462
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0
HIA 0.005
CACO-2 -4.927
MDCK 0.0000288
BBB 0.294
PPB 0.976387
VDSS 0.355
FU 0.0151873
CYP1A2-inh 0.197
CYP1A2-sub 0.208
CYP2c19-inh 0.066
CYP2c19-sub 0.289
CYP2c9-inh 0.257
CYP2c9-sub 0.985
CYP2d6-inh 0.007
CYP2d6-sub 0.078
CYP3a4-inh 0.014
CYP3a4-sub 0.027
CL 2.272
T12 0.751
hERG 0.033
Ames 0.006
ROA 0.043
SkinSen 0.73
Carcinogencity 0.088
EI 0.985
Respiratory 0.81
NR-Aromatase 0.03
Antiviral No
Prediction 0.959083