Chemoinformaics analysis of OXALIC ACID ETHYL ESTER


Molecular Weight 118.088 nRot 1
Heavy Atom Molecular Weight 112.04 nRig 2
Exact Molecular Weight 118.027 nRing 0
Solubility: LogS 0.557 nHRing 0
Solubility: LogP -0.02 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 4 No. of Arom Bond 0
nHA 3 APOL 13.8888
nHD 1 BPOL 9.49124
QED 0.377
Synth 2.002
Natural Product Likeliness 0.178
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.3
MDCK 0.000870546
BBB 0.493
PPB 0.19465
VDSS 0.188
FU 0.69549
CYP1A2-inh 0.094
CYP1A2-sub 0.112
CYP2c19-inh 0.037
CYP2c19-sub 0.061
CYP2c9-inh 0.015
CYP2c9-sub 0.562
CYP2d6-inh 0.017
CYP2d6-sub 0.202
CYP3a4-inh 0.015
CYP3a4-sub 0.1
CL 5.978
T12 0.871
hERG 0.028
Ames 0.025
ROA 0.01
SkinSen 0.29
Carcinogencity 0.015
EI 0.994
Respiratory 0.087
NR-Aromatase 0.005
Antiviral No
Prediction 0.949983