Chemoinformaics analysis of Diethyl carbonate


Molecular Weight 118.132 nRot 2
Heavy Atom Molecular Weight 108.052 nRig 9
Exact Molecular Weight 118.063 nRing 0
Solubility: LogS -1.43 nHRing 0
Solubility: LogP 1.55 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 17.4239
nHD 0 BPOL 14.3721
QED 0.465
Synth 2.95
Natural Product Likeliness 1.353
NR-PPAR-gamma 0.139
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.903
CACO-2 -4.733
MDCK 0.00002
BBB 0.141
PPB 0.927492
VDSS 0.454
FU 0.0413885
CYP1A2-inh 0.029
CYP1A2-sub 0.901
CYP2c19-inh 0.054
CYP2c19-sub 0.36
CYP2c9-inh 0.513
CYP2c9-sub 0.949
CYP2d6-inh 0.009
CYP2d6-sub 0.718
CYP3a4-inh 0.028
CYP3a4-sub 0.041
CL 6.436
T12 0.87
hERG 0.037
Ames 0.044
ROA 0.007
SkinSen 0.062
Carcinogencity 0.065
EI 0.626
Respiratory 0.102
NR-Aromatase 0.009
Antiviral No
Prediction 0.965692