Chemoinformaics analysis of 3-Oxo-alpha-ionone


Molecular Weight 206.285 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 33
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -3.222 nHRing 0
Solubility: LogP 2.682 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 0.177
Synth 5.459
Natural Product Likeliness 3.058
NR-PPAR-gamma 0.467
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0.004
HIA 0.814
CACO-2 -5.189
MDCK 0.0000421
BBB 0.072
PPB 0.902707
VDSS 0.771
FU 0.0929979
CYP1A2-inh 0.001
CYP1A2-sub 0.2
CYP2c19-inh 0.001
CYP2c19-sub 0.745
CYP2c9-inh 0.003
CYP2c9-sub 0.139
CYP2d6-inh 0.001
CYP2d6-sub 0.133
CYP3a4-inh 0.117
CYP3a4-sub 0.096
CL 1.92
T12 0.042
hERG 0.004
Ames 0.109
ROA 0.162
SkinSen 0.003
Carcinogencity 0.047
EI 0.004
Respiratory 0.205
NR-Aromatase 0.838
Antiviral Yes
Prediction 0.602075