Chemoinformaics analysis of Methyl 3-hydroxyhexanoate


Molecular Weight 146.186 nRot 4
Heavy Atom Molecular Weight 132.074 nRig 1
Exact Molecular Weight 146.094 nRing 0
Solubility: LogS -0.965 nHRing 0
Solubility: LogP 0.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 23.4311
nHD 1 BPOL 16.6489
QED 0.594
Synth 2.52
Natural Product Likeliness 1.23
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.362
HIA 0.013
CACO-2 -4.32
MDCK 0.000360831
BBB 0.841
PPB 0.09386
VDSS 0.761
FU 0.790689
CYP1A2-inh 0.125
CYP1A2-sub 0.513
CYP2c19-inh 0.054
CYP2c19-sub 0.861
CYP2c9-inh 0.01
CYP2c9-sub 0.363
CYP2d6-inh 0.006
CYP2d6-sub 0.215
CYP3a4-inh 0.01
CYP3a4-sub 0.3
CL 10.217
T12 0.887
hERG 0.01
Ames 0.035
ROA 0.015
SkinSen 0.4
Carcinogencity 0.121
EI 0.97
Respiratory 0.05
NR-Aromatase 0.005
Antiviral No
Prediction 0.951256