Chemoinformaics analysis of 1,1-Diethoxynonane


Molecular Weight 216.365 nRot 11
Heavy Atom Molecular Weight 188.141 nRig 0
Exact Molecular Weight 216.209 nRing 0
Solubility: LogS -4.439 nHRing 0
Solubility: LogP 4.637 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 41.9842
nHD 0 BPOL 31.5618
QED 0.382
Synth 2.155
Natural Product Likeliness 0.317
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.069
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.326
MDCK 0.0000253
BBB 0.197
PPB 0.95473
VDSS 1.413
FU 0.0357638
CYP1A2-inh 0.173
CYP1A2-sub 0.725
CYP2c19-inh 0.627
CYP2c19-sub 0.793
CYP2c9-inh 0.444
CYP2c9-sub 0.452
CYP2d6-inh 0.006
CYP2d6-sub 0.092
CYP3a4-inh 0.064
CYP3a4-sub 0.135
CL 9.675
T12 0.184
hERG 0.084
Ames 0.005
ROA 0.014
SkinSen 0.662
Carcinogencity 0.066
EI 0.915
Respiratory 0.041
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.757839