Chemoinformaics analysis of 2,2-Diethoxyethanol


Molecular Weight 134.175 nRot 5
Heavy Atom Molecular Weight 120.063 nRig 2
Exact Molecular Weight 134.094 nRing 0
Solubility: LogS -1.957 nHRing 0
Solubility: LogP 2.721 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 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 3 No. of Arom Bond 0
nHA 3 APOL 21.7611
nHD 1 BPOL 17.5169
QED 0.472
Synth 2.376
Natural Product Likeliness 1.924
NR-PPAR-gamma 0.665
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.514
MDCK 0.0000302
BBB 0.858
PPB 0.842808
VDSS 0.257
FU 0.182046
CYP1A2-inh 0.039
CYP1A2-sub 0.222
CYP2c19-inh 0.021
CYP2c19-sub 0.193
CYP2c9-inh 0.017
CYP2c9-sub 0.954
CYP2d6-inh 0.005
CYP2d6-sub 0.175
CYP3a4-inh 0.011
CYP3a4-sub 0.044
CL 8.007
T12 0.831
hERG 0.006
Ames 0.009
ROA 0.042
SkinSen 0.605
Carcinogencity 0.219
EI 0.994
Respiratory 0.147
NR-Aromatase 0.006
Antiviral No
Prediction 0.976447