Chemoinformaics analysis of Dimethyl malonate


Molecular Weight 132.115 nRot 2
Heavy Atom Molecular Weight 124.051 nRig 2
Exact Molecular Weight 132.042 nRing 0
Solubility: LogS -0.075 nHRing 0
Solubility: LogP -0.037 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 16.8923
nHD 0 BPOL 13.2337
QED 0.383
Synth 1.966
Natural Product Likeliness 0.403
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.619
MDCK 0.00038253
BBB 0.97
PPB 0.17322
VDSS 0.42
FU 0.776667
CYP1A2-inh 0.058
CYP1A2-sub 0.554
CYP2c19-inh 0.048
CYP2c19-sub 0.521
CYP2c9-inh 0.006
CYP2c9-sub 0.127
CYP2d6-inh 0.004
CYP2d6-sub 0.224
CYP3a4-inh 0.01
CYP3a4-sub 0.288
CL 8.236
T12 0.919
hERG 0.035
Ames 0.018
ROA 0.056
SkinSen 0.836
Carcinogencity 0.166
EI 0.992
Respiratory 0.505
NR-Aromatase 0.014
Antiviral No
Prediction 0.956013