Chemoinformaics analysis of 2-[5-(2-Hydroxy-propyl)-tetrahydrofuran-2-yl]-propionic acid, t-butyl ester


Molecular Weight 258.358 nRot 4
Heavy Atom Molecular Weight 232.15 nRig 6
Exact Molecular Weight 258.183 nRing 1
Solubility: LogS -2.207 nHRing 1
Solubility: LogP 2.068 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 43.9246
nHD 1 BPOL 30.4234
QED 0.786
Synth 3.814
Natural Product Likeliness 1.58
NR-PPAR-gamma 0.283
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.513
MDCK 0.000085
BBB 0.679
PPB 0.630198
VDSS 1.529
FU 0.460252
CYP1A2-inh 0.028
CYP1A2-sub 0.29
CYP2c19-inh 0.035
CYP2c19-sub 0.906
CYP2c9-inh 0.012
CYP2c9-sub 0.15
CYP2d6-inh 0.006
CYP2d6-sub 0.252
CYP3a4-inh 0.016
CYP3a4-sub 0.479
CL 12.401
T12 0.483
hERG 0.008
Ames 0.07
ROA 0.018
SkinSen 0.103
Carcinogencity 0.891
EI 0.862
Respiratory 0.029
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.753013