Chemoinformaics analysis of Ethyl diethoxyacetate


Molecular Weight 176.212 nRot 6
Heavy Atom Molecular Weight 160.084 nRig 1
Exact Molecular Weight 176.105 nRing 0
Solubility: LogS -2.41 nHRing 0
Solubility: LogP 3.354 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 27.2367
nHD 0 BPOL 22.1273
QED 0.455
Synth 2.479
Natural Product Likeliness 1.55
NR-PPAR-gamma 0.474
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.04
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.348
MDCK 0.0000301
BBB 0.97
PPB 0.857368
VDSS 1.018
FU 0.162084
CYP1A2-inh 0.22
CYP1A2-sub 0.143
CYP2c19-inh 0.037
CYP2c19-sub 0.609
CYP2c9-inh 0.032
CYP2c9-sub 0.737
CYP2d6-inh 0.049
CYP2d6-sub 0.182
CYP3a4-inh 0.146
CYP3a4-sub 0.246
CL 4.864
T12 0.612
hERG 0.009
Ames 0.009
ROA 0.009
SkinSen 0.748
Carcinogencity 0.273
EI 0.979
Respiratory 0.149
NR-Aromatase 0.007
Antiviral No
Prediction 0.933805