Chemoinformaics analysis of Ethyl 3,3-dimethylacrylate


Molecular Weight 128.171 nRot 2
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.758 nHRing 0
Solubility: LogP 2.133 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 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 7 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 21.2955
nHD 0 BPOL 14.6425
QED 0.416
Synth 2.134
Natural Product Likeliness 0.726
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.002
CACO-2 -4.18
MDCK 0.0000321
BBB 0.996
PPB 0.581117
VDSS 1.124
FU 0.578918
CYP1A2-inh 0.939
CYP1A2-sub 0.896
CYP2c19-inh 0.845
CYP2c19-sub 0.866
CYP2c9-inh 0.472
CYP2c9-sub 0.384
CYP2d6-inh 0.052
CYP2d6-sub 0.303
CYP3a4-inh 0.048
CYP3a4-sub 0.334
CL 9.69
T12 0.8
hERG 0.009
Ames 0.008
ROA 0.02
SkinSen 0.925
Carcinogencity 0.258
EI 0.983
Respiratory 0.163
NR-Aromatase 0.011
Antiviral No
Prediction 0.952486