Chemoinformaics analysis of Dihydro-alpha-ionone


Molecular Weight 194.318 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 7
Exact Molecular Weight 194.167 nRing 1
Solubility: LogS -4.175 nHRing 0
Solubility: LogP 3.601 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 37.1814
nHD 0 BPOL 22.9386
QED 0.625
Synth 3.296
Natural Product Likeliness 2.626
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.379
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.479
MDCK 0.0000161
BBB 0.86
PPB 0.94786
VDSS 1.388
FU 0.0517554
CYP1A2-inh 0.239
CYP1A2-sub 0.725
CYP2c19-inh 0.312
CYP2c19-sub 0.915
CYP2c9-inh 0.298
CYP2c9-sub 0.951
CYP2d6-inh 0.011
CYP2d6-sub 0.888
CYP3a4-inh 0.054
CYP3a4-sub 0.225
CL 8.559
T12 0.324
hERG 0.008
Ames 0.003
ROA 0.021
SkinSen 0.11
Carcinogencity 0.086
EI 0.942
Respiratory 0.503
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.674188