Chemoinformaics analysis of Methyl acrylate


Molecular Weight 86.09 nRot 1
Heavy Atom Molecular Weight 80.042 nRig 2
Exact Molecular Weight 86.0368 nRing 0
Solubility: LogS -0.184 nHRing 0
Solubility: LogP 0.77 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 12.2848
nHD 0 BPOL 8.62324
QED 0.34
Synth 2.542
Natural Product Likeliness 0.935
NR-PPAR-gamma 0.883
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.014
HIA 0.006
CACO-2 -4.223
MDCK 0.0000436
BBB 0.999
PPB 0.0893274
VDSS 0.706
FU 0.86927
CYP1A2-inh 0.401
CYP1A2-sub 0.599
CYP2c19-inh 0.085
CYP2c19-sub 0.805
CYP2c9-inh 0.024
CYP2c9-sub 0.255
CYP2d6-inh 0.007
CYP2d6-sub 0.439
CYP3a4-inh 0.011
CYP3a4-sub 0.248
CL 8.473
T12 0.856
hERG 0.006
Ames 0.071
ROA 0.938
SkinSen 0.811
Carcinogencity 0.655
EI 0.968
Respiratory 0.527
NR-Aromatase 0.291
Antiviral No
Prediction 0.984427