Chemoinformaics analysis of 2-Acetylbutyrolactone


Molecular Weight 128.127 nRot 1
Heavy Atom Molecular Weight 120.063 nRig 7
Exact Molecular Weight 128.047 nRing 1
Solubility: LogS -0.656 nHRing 1
Solubility: LogP -0.172 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 17.7603
nHD 0 BPOL 11.4977
QED 0.372
Synth 3.225
Natural Product Likeliness 1.043
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.423
MDCK 0.0000584
BBB 0.847
PPB 0.241291
VDSS 0.675
FU 0.821209
CYP1A2-inh 0.068
CYP1A2-sub 0.738
CYP2c19-inh 0.064
CYP2c19-sub 0.579
CYP2c9-inh 0.007
CYP2c9-sub 0.334
CYP2d6-inh 0.004
CYP2d6-sub 0.538
CYP3a4-inh 0.01
CYP3a4-sub 0.264
CL 11.945
T12 0.901
hERG 0.028
Ames 0.107
ROA 0.025
SkinSen 0.289
Carcinogencity 0.339
EI 0.974
Respiratory 0.128
NR-Aromatase 0.024
Antiviral No
Prediction 0.938761