Chemoinformaics analysis of (E)-2,6-DIMETHYLOCTA-5,7-DIEN-4-ONE


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.353 nHRing 0
Solubility: LogP 2.834 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 16 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 28.1707
nHD 0 BPOL 16.9193
QED 0.447
Synth 2.985
Natural Product Likeliness 1.875
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.338
MDCK 0.0000307
BBB 0.905
PPB 0.773422
VDSS 1.467
FU 0.193401
CYP1A2-inh 0.389
CYP1A2-sub 0.577
CYP2c19-inh 0.349
CYP2c19-sub 0.905
CYP2c9-inh 0.239
CYP2c9-sub 0.904
CYP2d6-inh 0.007
CYP2d6-sub 0.648
CYP3a4-inh 0.034
CYP3a4-sub 0.329
CL 9.93
T12 0.84
hERG 0.013
Ames 0.12
ROA 0.537
SkinSen 0.93
Carcinogencity 0.829
EI 0.988
Respiratory 0.94
NR-Aromatase 0.009
Antiviral No
Prediction 0.944989