Chemoinformaics analysis of Ethyl 3-hydroxyhexanoate


Molecular Weight 160.213 nRot 5
Heavy Atom Molecular Weight 144.085 nRig 0
Exact Molecular Weight 160.11 nRing 0
Solubility: LogS -4.327 nHRing 0
Solubility: LogP 4.813 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 0.486
Synth 1.832
Natural Product Likeliness 0.212
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.01
HIA 0.002
CACO-2 -4.522
MDCK 0.0000257
BBB 0.149
PPB 0.9534
VDSS 1.114
FU 0.0280722
CYP1A2-inh 0.707
CYP1A2-sub 0.167
CYP2c19-inh 0.471
CYP2c19-sub 0.064
CYP2c9-inh 0.335
CYP2c9-sub 0.477
CYP2d6-inh 0.006
CYP2d6-sub 0.041
CYP3a4-inh 0.092
CYP3a4-sub 0.06
CL 8.217
T12 0.379
hERG 0.216
Ames 0.011
ROA 0.046
SkinSen 0.935
Carcinogencity 0.071
EI 0.96
Respiratory 0.172
NR-Aromatase 0.469
Antiviral No
Prediction 0.934387