Chemoinformaics analysis of 2,3-butanedione


Molecular Weight 86.09 nRot 1
Heavy Atom Molecular Weight 80.042 nRig 2
Exact Molecular Weight 86.0368 nRing 0
Solubility: LogS 0.635 nHRing 0
Solubility: LogP -0.161 No. of Aliphatic Rings 0
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 0
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 0
No. of Carbon atom 4 No. of Saturated Rings 0
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 7.75524
QED 0.426
Synth 1.916
Natural Product Likeliness 0.107
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.344
MDCK 0.000045
BBB 0.926
PPB 0.44946
VDSS 0.385
FU 0.622658
CYP1A2-inh 0.412
CYP1A2-sub 0.778
CYP2c19-inh 0.082
CYP2c19-sub 0.511
CYP2c9-inh 0.011
CYP2c9-sub 0.551
CYP2d6-inh 0.005
CYP2d6-sub 0.289
CYP3a4-inh 0.005
CYP3a4-sub 0.297
CL 6.003
T12 0.817
hERG 0.027
Ames 0.476
ROA 0.066
SkinSen 0.871
Carcinogencity 0.032
EI 0.989
Respiratory 0.653
NR-Aromatase 0.007
Antiviral No
Prediction 0.984427