Chemoinformaics analysis of 2-Ethylhexanoic acid


Molecular Weight 144.214 nRot 5
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -1.276 nHRing 0
Solubility: LogP 1.689 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 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 16 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 1 APOL 25.6327
nHD 1 BPOL 16.9193
QED 0.411
Synth 1.654
Natural Product Likeliness 0.614
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.215
MDCK 0.0000309
BBB 0.997
PPB 0.374616
VDSS 0.906
FU 0.768469
CYP1A2-inh 0.939
CYP1A2-sub 0.278
CYP2c19-inh 0.256
CYP2c19-sub 0.684
CYP2c9-inh 0.052
CYP2c9-sub 0.226
CYP2d6-inh 0.037
CYP2d6-sub 0.249
CYP3a4-inh 0.019
CYP3a4-sub 0.254
CL 7.221
T12 0.778
hERG 0.028
Ames 0.012
ROA 0.03
SkinSen 0.554
Carcinogencity 0.272
EI 0.991
Respiratory 0.095
NR-Aromatase 0.005
Antiviral No
Prediction 0.942148