Chemoinformaics analysis of Butanedioic acid, ethyl methyl ester


Molecular Weight 160.169 nRot 4
Heavy Atom Molecular Weight 148.073 nRig 2
Exact Molecular Weight 160.074 nRing 0
Solubility: LogS -0.795 nHRing 0
Solubility: LogP 0.684 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 0.562
Synth 1.685
Natural Product Likeliness -0.077
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.345
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.438
MDCK 0.000158564
BBB 0.99
PPB 0.158601
VDSS 0.52
FU 0.795327
CYP1A2-inh 0.728
CYP1A2-sub 0.324
CYP2c19-inh 0.418
CYP2c19-sub 0.671
CYP2c9-inh 0.027
CYP2c9-sub 0.206
CYP2d6-inh 0.012
CYP2d6-sub 0.166
CYP3a4-inh 0.02
CYP3a4-sub 0.309
CL 9.797
T12 0.918
hERG 0.035
Ames 0.02
ROA 0.005
SkinSen 0.543
Carcinogencity 0.062
EI 0.933
Respiratory 0.03
NR-Aromatase 0.019
Antiviral No
Prediction 0.952986