Chemoinformaics analysis of 1-(3-Hydroxypropyl)piperidin-2-one


Molecular Weight 157.213 nRot 3
Heavy Atom Molecular Weight 142.093 nRig 7
Exact Molecular Weight 157.11 nRing 1
Solubility: LogS 0.761 nHRing 1
Solubility: LogP -0.515 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
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 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 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 26.0659
nHD 1 BPOL 17.6261
QED 0.643
Synth 2.02
Natural Product Likeliness -0.824
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0.012
HIA 0.018
CACO-2 -4.571
MDCK 0.0000273
BBB 0.869
PPB 0.151759
VDSS 0.917
FU 0.783156
CYP1A2-inh 0.019
CYP1A2-sub 0.298
CYP2c19-inh 0.03
CYP2c19-sub 0.227
CYP2c9-inh 0.009
CYP2c9-sub 0.141
CYP2d6-inh 0.012
CYP2d6-sub 0.167
CYP3a4-inh 0.01
CYP3a4-sub 0.172
CL 7.255
T12 0.739
hERG 0.026
Ames 0.008
ROA 0.016
SkinSen 0.623
Carcinogencity 0.066
EI 0.898
Respiratory 0.031
NR-Aromatase 0.02
Antiviral No
Prediction 0.933027