Chemoinformaics analysis of BETA-ISOMETHYLIONONE


Molecular Weight 206.329 nRot 2
Heavy Atom Molecular Weight 184.153 nRig 8
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -3.973 nHRing 0
Solubility: LogP 4.183 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 14 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 38.8514
nHD 0 BPOL 22.9386
QED 0.623
Synth 2.908
Natural Product Likeliness 1.512
NR-PPAR-gamma 0.057
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.946
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.648
MDCK 0.0000154
BBB 0.047
PPB 0.933495
VDSS 2.274
FU 0.0966608
CYP1A2-inh 0.792
CYP1A2-sub 0.947
CYP2c19-inh 0.718
CYP2c19-sub 0.905
CYP2c9-inh 0.396
CYP2c9-sub 0.896
CYP2d6-inh 0.859
CYP2d6-sub 0.867
CYP3a4-inh 0.07
CYP3a4-sub 0.416
CL 2.213
T12 0.456
hERG 0.015
Ames 0.005
ROA 0.271
SkinSen 0.742
Carcinogencity 0.382
EI 0.805
Respiratory 0.965
NR-Aromatase 0.202
Antiviral Yes
Prediction 0.758257