Chemoinformaics analysis of 1,1-Diethoxy-2-methylpropane


Molecular Weight 146.23 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 146.131 nRing 0
Solubility: LogS -6.399 nHRing 0
Solubility: LogP 6.608 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 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 2 No. of Arom Bond 0
nHA 2 APOL 26.9663
nHD 0 BPOL 21.5297
QED 0.433
Synth 2.362
Natural Product Likeliness 0.943
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.388
MDCK 0.0000119
BBB 0.328
PPB 0.979772
VDSS 3.032
FU 0.0182381
CYP1A2-inh 0.855
CYP1A2-sub 0.359
CYP2c19-inh 0.544
CYP2c19-sub 0.597
CYP2c9-inh 0.36
CYP2c9-sub 0.838
CYP2d6-inh 0.502
CYP2d6-sub 0.189
CYP3a4-inh 0.334
CYP3a4-sub 0.099
CL 5.61
T12 0.14
hERG 0.111
Ames 0.004
ROA 0.027
SkinSen 0.921
Carcinogencity 0.04
EI 0.969
Respiratory 0.291
NR-Aromatase 0.008
Antiviral No
Prediction 0.934157