Chemoinformaics analysis of  2-Butenoic-Acid-Lactone


Molecular Weight 410.472 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 37
Exact Molecular Weight 410.131 nRing 7
Solubility: LogS -9.482 nHRing 1
Solubility: LogP 7.426 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 7
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 6
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 2 No. of Arom Bond 36
nHA 2 APOL 63.7063
nHD 0 BPOL 20.6617
QED 0.188
Synth 2.35
Natural Product Likeliness 0.42
NR-PPAR-gamma 0.866
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.105
Pgp-sub 0.463
HIA 0.469
CACO-2 -4.996
MDCK 0.0000201
BBB 0.021
PPB 0.926835
VDSS 0.415
FU 0.0072529
CYP1A2-inh 0.879
CYP1A2-sub 0.212
CYP2c19-inh 0.726
CYP2c19-sub 0.062
CYP2c9-inh 0.429
CYP2c9-sub 0.939
CYP2d6-inh 0.12
CYP2d6-sub 0.928
CYP3a4-inh 0.137
CYP3a4-sub 0.056
CL 4.192
T12 0.053
hERG 0.058
Ames 0.77
ROA 0.093
SkinSen 0.973
Carcinogencity 0.938
EI 0.987
Respiratory 0.76
NR-Aromatase 0.841
Antiviral No
Prediction 0.592882