Chemoinformaics analysis of 2-Hydroxypropyl 2-ethylhexanoate


Molecular Weight 202.294 nRot 7
Heavy Atom Molecular Weight 180.118 nRig 1
Exact Molecular Weight 202.157 nRing 0
Solubility: LogS -2.05 nHRing 0
Solubility: LogP 2.751 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 35.4454
nHD 1 BPOL 24.6746
QED 0.643
Synth 3.002
Natural Product Likeliness 0.437
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.068
HIA 0.003
CACO-2 -4.278
MDCK 0.0000301
BBB 0.948
PPB 0.470342
VDSS 1.143
FU 0.609168
CYP1A2-inh 0.536
CYP1A2-sub 0.569
CYP2c19-inh 0.298
CYP2c19-sub 0.791
CYP2c9-inh 0.104
CYP2c9-sub 0.616
CYP2d6-inh 0.006
CYP2d6-sub 0.277
CYP3a4-inh 0.043
CYP3a4-sub 0.328
CL 9.254
T12 0.699
hERG 0.054
Ames 0.058
ROA 0.022
SkinSen 0.389
Carcinogencity 0.218
EI 0.517
Respiratory 0.438
NR-Aromatase 0.008
Antiviral No
Prediction 0.550548