Chemoinformaics analysis of GAMMA-BUTYROLACTONE


Molecular Weight 86.09 nRot 0
Heavy Atom Molecular Weight 80.042 nRig 6
Exact Molecular Weight 86.0368 nRing 1
Solubility: LogS -0.304 nHRing 1
Solubility: LogP 0.12 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 2.472
Natural Product Likeliness 1.676
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.408
MDCK 0.0000649
BBB 0.973
PPB 0.14721
VDSS 0.815
FU 0.841415
CYP1A2-inh 0.804
CYP1A2-sub 0.322
CYP2c19-inh 0.212
CYP2c19-sub 0.425
CYP2c9-inh 0.019
CYP2c9-sub 0.341
CYP2d6-inh 0.013
CYP2d6-sub 0.32
CYP3a4-inh 0.015
CYP3a4-sub 0.242
CL 11.268
T12 0.87
hERG 0.047
Ames 0.048
ROA 0.031
SkinSen 0.715
Carcinogencity 0.327
EI 0.986
Respiratory 0.068
NR-Aromatase 0.017
Antiviral No
Prediction 0.953361