Chemoinformaics analysis of methacrylic acid-ester


Molecular Weight 299.152 nRot 4
Heavy Atom Molecular Weight 281.008 nRig 2
Exact Molecular Weight 299.038 nRing 0
Solubility: LogS 0.275 nHRing 0
Solubility: LogP -1.223 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 35.0863
nHD 0 BPOL 22.9417
QED 0.356
Synth 2.722
Natural Product Likeliness 0.995
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.032
HIA 0.417
CACO-2 -5.509
MDCK 0.000272421
BBB 0.313
PPB 0.122478
VDSS 1.085
FU 0.845664
CYP1A2-inh 0.018
CYP1A2-sub 0.89
CYP2c19-inh 0.024
CYP2c19-sub 0.054
CYP2c9-inh 0.002
CYP2c9-sub 0.106
CYP2d6-inh 0.003
CYP2d6-sub 0.902
CYP3a4-inh 0.004
CYP3a4-sub 0.149
CL 5.393
T12 0.933
hERG 0.023
Ames 0.004
ROA 0.106
SkinSen 0.105
Carcinogencity 0.018
EI 0.604
Respiratory 0.186
NR-Aromatase 0.007
Antiviral No
Prediction 0.889376