Chemoinformaics analysis of (E)-2-Methyl-2-butenyl methacrylate


Molecular Weight 154.209 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 3
Exact Molecular Weight 154.099 nRing 0
Solubility: LogS -2.076 nHRing 0
Solubility: LogP 2.511 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.9691
nHD 0 BPOL 16.6489
QED 0.353
Synth 2.762
Natural Product Likeliness 1.313
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.361
MDCK 0.0000384
BBB 0.843
PPB 0.824695
VDSS 1.146
FU 0.318641
CYP1A2-inh 0.917
CYP1A2-sub 0.522
CYP2c19-inh 0.523
CYP2c19-sub 0.59
CYP2c9-inh 0.199
CYP2c9-sub 0.086
CYP2d6-inh 0.118
CYP2d6-sub 0.169
CYP3a4-inh 0.019
CYP3a4-sub 0.244
CL 11.41
T12 0.782
hERG 0.009
Ames 0.041
ROA 0.033
SkinSen 0.942
Carcinogencity 0.126
EI 0.994
Respiratory 0.409
NR-Aromatase 0.075
Antiviral No
Prediction 0.941672