Chemoinformaics analysis of 2-Methylbutyl methacrylate


Molecular Weight 156.225 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 156.115 nRing 0
Solubility: LogS -2.509 nHRing 0
Solubility: LogP 3.147 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 16 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 27.3027
nHD 0 BPOL 18.6553
QED 0.46
Synth 2.787
Natural Product Likeliness 0.881
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.358
MDCK 0.0000289
BBB 0.732
PPB 0.746774
VDSS 1.02
FU 0.333115
CYP1A2-inh 0.902
CYP1A2-sub 0.817
CYP2c19-inh 0.563
CYP2c19-sub 0.744
CYP2c9-inh 0.505
CYP2c9-sub 0.116
CYP2d6-inh 0.085
CYP2d6-sub 0.186
CYP3a4-inh 0.034
CYP3a4-sub 0.25
CL 10.76
T12 0.734
hERG 0.025
Ames 0.014
ROA 0.121
SkinSen 0.929
Carcinogencity 0.29
EI 0.991
Respiratory 0.496
NR-Aromatase 0.021
Antiviral No
Prediction 0.940222