Chemoinformaics analysis of Methallyl methacrylate


Molecular Weight 140.182 nRot 3
Heavy Atom Molecular Weight 128.086 nRig 3
Exact Molecular Weight 140.084 nRing 0
Solubility: LogS -1.719 nHRing 0
Solubility: LogP 2.229 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 8 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 22.9655
nHD 0 BPOL 14.6425
QED 0.338
Synth 2.547
Natural Product Likeliness 0.324
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.314
MDCK 0.0000577
BBB 0.959
PPB 0.613596
VDSS 1.747
FU 0.670537
CYP1A2-inh 0.786
CYP1A2-sub 0.458
CYP2c19-inh 0.31
CYP2c19-sub 0.774
CYP2c9-inh 0.097
CYP2c9-sub 0.118
CYP2d6-inh 0.02
CYP2d6-sub 0.33
CYP3a4-inh 0.013
CYP3a4-sub 0.247
CL 11.219
T12 0.818
hERG 0.014
Ames 0.856
ROA 0.307
SkinSen 0.835
Carcinogencity 0.695
EI 0.995
Respiratory 0.598
NR-Aromatase 0.062
Antiviral No
Prediction 0.949486