Chemoinformaics analysis of Dimethyl methylsuccinate


Molecular Weight 160.169 nRot 3
Heavy Atom Molecular Weight 148.073 nRig 2
Exact Molecular Weight 160.074 nRing 0
Solubility: LogS -0.969 nHRing 0
Solubility: LogP 0.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 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 7 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 22.8995
nHD 0 BPOL 17.2465
QED 0.559
Synth 2.483
Natural Product Likeliness 0.638
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.116
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.502
MDCK 0.00014683
BBB 0.981
PPB 0.183519
VDSS 0.568
FU 0.788038
CYP1A2-inh 0.155
CYP1A2-sub 0.716
CYP2c19-inh 0.124
CYP2c19-sub 0.788
CYP2c9-inh 0.006
CYP2c9-sub 0.141
CYP2d6-inh 0.009
CYP2d6-sub 0.287
CYP3a4-inh 0.016
CYP3a4-sub 0.331
CL 9.062
T12 0.91
hERG 0.008
Ames 0.025
ROA 0.018
SkinSen 0.459
Carcinogencity 0.049
EI 0.927
Respiratory 0.049
NR-Aromatase 0.027
Antiviral No
Prediction 0.946804