Chemoinformaics analysis of 1,1-DIMETHOXYHEXADECANE


Molecular Weight 286.5 nRot 16
Heavy Atom Molecular Weight 248.196 nRig 23
Exact Molecular Weight 286.287 nRing 0
Solubility: LogS -3.11 nHRing 0
Solubility: LogP 1.821 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 57.0021
nHD 0 BPOL 41.5939
QED 0.837
Synth 5.697
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.896
Pgp-sub 0.231
HIA 0.005
CACO-2 -4.811
MDCK 0.0000255
BBB 0.983
PPB 0.459621
VDSS 2.945
FU 0.625273
CYP1A2-inh 0.035
CYP1A2-sub 0.283
CYP2c19-inh 0.026
CYP2c19-sub 0.954
CYP2c9-inh 0.013
CYP2c9-sub 0.188
CYP2d6-inh 0.181
CYP2d6-sub 0.866
CYP3a4-inh 0.269
CYP3a4-sub 0.784
CL 9.094
T12 0.134
hERG 0.37
Ames 0.094
ROA 0.857
SkinSen 0.056
Carcinogencity 0.358
EI 0.01
Respiratory 0.943
NR-Aromatase 0.576
Antiviral Yes
Prediction 0.602196