Chemoinformaics analysis of Ethyl 2-hydroxy-3-methylpentanoate


Molecular Weight 160.213 nRot 4
Heavy Atom Molecular Weight 144.085 nRig 1
Exact Molecular Weight 160.11 nRing 0
Solubility: LogS -1.302 nHRing 0
Solubility: LogP 1.464 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 26.4347
nHD 1 BPOL 18.6553
QED 0.623
Synth 2.886
Natural Product Likeliness 0.702
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.265
MDCK 0.0000649
BBB 0.978
PPB 0.441751
VDSS 0.971
FU 0.667542
CYP1A2-inh 0.314
CYP1A2-sub 0.444
CYP2c19-inh 0.061
CYP2c19-sub 0.832
CYP2c9-inh 0.02
CYP2c9-sub 0.417
CYP2d6-inh 0.006
CYP2d6-sub 0.277
CYP3a4-inh 0.012
CYP3a4-sub 0.279
CL 9.42
T12 0.746
hERG 0.021
Ames 0.014
ROA 0.018
SkinSen 0.145
Carcinogencity 0.027
EI 0.969
Respiratory 0.096
NR-Aromatase 0.004
Antiviral No
Prediction 0.928387