Chemoinformaics analysis of Methyl methoxyacetate


Molecular Weight 104.105 nRot 2
Heavy Atom Molecular Weight 96.041 nRig 1
Exact Molecular Weight 104.047 nRing 0
Solubility: LogS 0.739 nHRing 0
Solubility: LogP -0.171 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 3 No. of Arom Bond 0
nHA 3 APOL 14.4203
nHD 0 BPOL 12.3657
QED 0.455
Synth 1.863
Natural Product Likeliness -0.579
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.013
HIA 0.005
CACO-2 -4.336
MDCK 0.000139363
BBB 0.819
PPB 0.102667
VDSS 0.699
FU 0.847869
CYP1A2-inh 0.086
CYP1A2-sub 0.84
CYP2c19-inh 0.03
CYP2c19-sub 0.779
CYP2c9-inh 0.004
CYP2c9-sub 0.066
CYP2d6-inh 0.005
CYP2d6-sub 0.365
CYP3a4-inh 0.006
CYP3a4-sub 0.291
CL 6.147
T12 0.89
hERG 0.02
Ames 0.062
ROA 0.04
SkinSen 0.637
Carcinogencity 0.052
EI 0.994
Respiratory 0.063
NR-Aromatase 0.008
Antiviral No
Prediction 0.965104