Chemoinformaics analysis of 2,5,9-Trimethylcycloundeca-4,8-dienone


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 12
Exact Molecular Weight 206.167 nRing 1
Solubility: LogS -4.147 nHRing 0
Solubility: LogP 3.122 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 0.546
Synth 3.794
Natural Product Likeliness 2.229
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.284
Pgp-sub 0.004
HIA 0.045
CACO-2 -4.572
MDCK 0.0000232
BBB 0.742
PPB 0.949118
VDSS 0.786
FU 0.0139643
CYP1A2-inh 0.395
CYP1A2-sub 0.597
CYP2c19-inh 0.213
CYP2c19-sub 0.333
CYP2c9-inh 0.123
CYP2c9-sub 0.902
CYP2d6-inh 0.102
CYP2d6-sub 0.792
CYP3a4-inh 0.134
CYP3a4-sub 0.197
CL 6.515
T12 0.796
hERG 0.006
Ames 0.003
ROA 0.005
SkinSen 0.892
Carcinogencity 0.035
EI 0.804
Respiratory 0.04
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.715995