Chemoinformaics analysis of 2-Ethyl-1-decanol


Molecular Weight 186.339 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 0
Exact Molecular Weight 186.198 nRing 0
Solubility: LogS -4.098 nHRing 0
Solubility: LogP 4.603 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 38.1786
nHD 1 BPOL 26.0834
QED 0.544
Synth 2.412
Natural Product Likeliness 1.268
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.306
MDCK 0.0000165
BBB 0.617
PPB 0.954449
VDSS 1.565
FU 0.0316841
CYP1A2-inh 0.879
CYP1A2-sub 0.59
CYP2c19-inh 0.318
CYP2c19-sub 0.204
CYP2c9-inh 0.324
CYP2c9-sub 0.564
CYP2d6-inh 0.191
CYP2d6-sub 0.142
CYP3a4-inh 0.22
CYP3a4-sub 0.115
CL 7.097
T12 0.408
hERG 0.082
Ames 0.007
ROA 0.022
SkinSen 0.869
Carcinogencity 0.046
EI 0.981
Respiratory 0.567
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.588374