Chemoinformaics analysis of 5-Hydroxypyrrolidin-2-one


Molecular Weight 101.105 nRot 0
Heavy Atom Molecular Weight 94.049 nRig 6
Exact Molecular Weight 101.048 nRing 1
Solubility: LogS 0.208 nHRing 1
Solubility: LogP -1.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 14.0516
nHD 2 BPOL 8.46045
QED 0.42
Synth 3.553
Natural Product Likeliness 1.143
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.07
HIA 0.016
CACO-2 -4.556
MDCK 0.000428381
BBB 0.947
PPB 0.0786175
VDSS 0.773
FU 0.873555
CYP1A2-inh 0.016
CYP1A2-sub 0.16
CYP2c19-inh 0.04
CYP2c19-sub 0.277
CYP2c9-inh 0.021
CYP2c9-sub 0.41
CYP2d6-inh 0.007
CYP2d6-sub 0.158
CYP3a4-inh 0.006
CYP3a4-sub 0.091
CL 4.794
T12 0.71
hERG 0.012
Ames 0.026
ROA 0.019
SkinSen 0.193
Carcinogencity 0.019
EI 0.32
Respiratory 0.026
NR-Aromatase 0.003
Antiviral No
Prediction 0.979377