Chemoinformaics analysis of 4-Oxo-.beta.-ionone


Molecular Weight 206.285 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 9
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -2.188 nHRing 0
Solubility: LogP 1.952 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 35.3163
nHD 0 BPOL 19.7937
QED 0.651
Synth 3.187
Natural Product Likeliness 1.638
NR-PPAR-gamma 0.947
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.853
Pgp-sub 0.095
HIA 0.012
CACO-2 -4.772
MDCK 0.0000367
BBB 0.974
PPB 0.684362
VDSS 0.918
FU 0.332378
CYP1A2-inh 0.037
CYP1A2-sub 0.139
CYP2c19-inh 0.228
CYP2c19-sub 0.873
CYP2c9-inh 0.056
CYP2c9-sub 0.586
CYP2d6-inh 0.017
CYP2d6-sub 0.756
CYP3a4-inh 0.013
CYP3a4-sub 0.445
CL 3.617
T12 0.856
hERG 0.015
Ames 0.485
ROA 0.627
SkinSen 0.856
Carcinogencity 0.865
EI 0.757
Respiratory 0.982
NR-Aromatase 0.052
Antiviral Yes
Prediction 0.619915