Chemoinformaics analysis of 1-Ethyl 3-methyl malonate


Molecular Weight 146.142 nRot 3
Heavy Atom Molecular Weight 136.062 nRig 2
Exact Molecular Weight 146.058 nRing 0
Solubility: LogS -0.657 nHRing 0
Solubility: LogP 0.59 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.8959
nHD 0 BPOL 15.2401
QED 0.419
Synth 1.9
Natural Product Likeliness 0.252
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.543
MDCK 0.000213613
BBB 0.993
PPB 0.15245
VDSS 0.447
FU 0.823474
CYP1A2-inh 0.438
CYP1A2-sub 0.348
CYP2c19-inh 0.17
CYP2c19-sub 0.6
CYP2c9-inh 0.016
CYP2c9-sub 0.122
CYP2d6-inh 0.005
CYP2d6-sub 0.174
CYP3a4-inh 0.015
CYP3a4-sub 0.323
CL 9.904
T12 0.908
hERG 0.094
Ames 0.021
ROA 0.029
SkinSen 0.827
Carcinogencity 0.248
EI 0.994
Respiratory 0.231
NR-Aromatase 0.01
Antiviral No
Prediction 0.967085