Chemoinformaics analysis of ALLYL ALPHA-IONONE


Molecular Weight 232.367 nRot 5
Heavy Atom Molecular Weight 208.175 nRig 9
Exact Molecular Weight 232.183 nRing 1
Solubility: LogS -5.203 nHRing 0
Solubility: LogP 4.791 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.525
nHD 0 BPOL 24.945
QED 0.5
Synth 2.901
Natural Product Likeliness 2.055
NR-PPAR-gamma 0.784
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.599
MDCK 0.0000235
BBB 0.084
PPB 0.950952
VDSS 1.629
FU 0.0199512
CYP1A2-inh 0.423
CYP1A2-sub 0.896
CYP2c19-inh 0.532
CYP2c19-sub 0.913
CYP2c9-inh 0.226
CYP2c9-sub 0.776
CYP2d6-inh 0.497
CYP2d6-sub 0.92
CYP3a4-inh 0.433
CYP3a4-sub 0.504
CL 2.432
T12 0.499
hERG 0.029
Ames 0.041
ROA 0.523
SkinSen 0.9
Carcinogencity 0.885
EI 0.832
Respiratory 0.96
NR-Aromatase 0.259
Antiviral Yes
Prediction 0.864543