Chemoinformaics analysis of 2,6-Dimethyloct-7-en-4-one


Molecular Weight 154.253 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -1.287 nHRing 0
Solubility: LogP 1.048 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 10 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 29.5043
nHD 0 BPOL 18.9257
QED 0.586
Synth 3.352
Natural Product Likeliness 0.228
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.045
CACO-2 -4.779
MDCK 0.0000342
BBB 0.979
PPB 0.53391
VDSS 1.332
FU 0.659301
CYP1A2-inh 0.03
CYP1A2-sub 0.274
CYP2c19-inh 0.071
CYP2c19-sub 0.841
CYP2c9-inh 0.027
CYP2c9-sub 0.179
CYP2d6-inh 0.003
CYP2d6-sub 0.323
CYP3a4-inh 0.017
CYP3a4-sub 0.35
CL 5.345
T12 0.722
hERG 0.009
Ames 0.227
ROA 0.151
SkinSen 0.1
Carcinogencity 0.032
EI 0.035
Respiratory 0.09
NR-Aromatase 0.005
Antiviral No
Prediction 0.94698