Chemoinformaics analysis of 1-Phenylbutane-2,3-dione


Molecular Weight 162.188 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 162.068 nRing 1
Solubility: LogS -1.933 nHRing 0
Solubility: LogP 1.379 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 11.7681
QED 0.629
Synth 1.774
Natural Product Likeliness 0.011
NR-PPAR-gamma 0.056
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.386
MDCK 0.0000419
BBB 0.673
PPB 0.757575
VDSS 0.261
FU 0.200667
CYP1A2-inh 0.62
CYP1A2-sub 0.243
CYP2c19-inh 0.616
CYP2c19-sub 0.414
CYP2c9-inh 0.191
CYP2c9-sub 0.287
CYP2d6-inh 0.007
CYP2d6-sub 0.288
CYP3a4-inh 0.02
CYP3a4-sub 0.37
CL 8.172
T12 0.755
hERG 0.033
Ames 0.352
ROA 0.05
SkinSen 0.68
Carcinogencity 0.189
EI 0.983
Respiratory 0.247
NR-Aromatase 0.01
Antiviral No
Prediction 0.88439