Chemoinformaics analysis of Diethyl malonate


Molecular Weight 160.169 nRot 4
Heavy Atom Molecular Weight 148.073 nRig 2
Exact Molecular Weight 160.074 nRing 0
Solubility: LogS -1.138 nHRing 0
Solubility: LogP 1.124 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 0.444
Synth 1.853
Natural Product Likeliness 0.145
NR-PPAR-gamma 0.151
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.492
MDCK 0.000132769
BBB 0.996
PPB 0.194714
VDSS 0.465
FU 0.776328
CYP1A2-inh 0.902
CYP1A2-sub 0.139
CYP2c19-inh 0.394
CYP2c19-sub 0.493
CYP2c9-inh 0.051
CYP2c9-sub 0.091
CYP2d6-inh 0.007
CYP2d6-sub 0.133
CYP3a4-inh 0.026
CYP3a4-sub 0.322
CL 10.879
T12 0.887
hERG 0.148
Ames 0.018
ROA 0.023
SkinSen 0.814
Carcinogencity 0.304
EI 0.994
Respiratory 0.102
NR-Aromatase 0.008
Antiviral No
Prediction 0.954895