Chemoinformaics analysis of beta-Butyrolactone


Molecular Weight 86.09 nRot 0
Heavy Atom Molecular Weight 80.042 nRig 5
Exact Molecular Weight 86.0368 nRing 1
Solubility: LogS -0.89 nHRing 1
Solubility: LogP 0.495 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 12.2848
nHD 0 BPOL 8.62324
QED 0.397
Synth 2.674
Natural Product Likeliness 1.986
NR-PPAR-gamma 0.064
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.431
MDCK 0.0000749
BBB 0.996
PPB 0.114514
VDSS 0.791
FU 0.802521
CYP1A2-inh 0.301
CYP1A2-sub 0.108
CYP2c19-inh 0.038
CYP2c19-sub 0.599
CYP2c9-inh 0.009
CYP2c9-sub 0.163
CYP2d6-inh 0.01
CYP2d6-sub 0.423
CYP3a4-inh 0.014
CYP3a4-sub 0.259
CL 10.672
T12 0.86
hERG 0.006
Ames 0.787
ROA 0.064
SkinSen 0.667
Carcinogencity 0.905
EI 0.989
Respiratory 0.056
NR-Aromatase 0.007
Antiviral No
Prediction 0.959361