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


Molecular Weight 150.221 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 38
Exact Molecular Weight 150.104 nRing 0
Solubility: LogS -2.007 nHRing 0
Solubility: LogP 7.293 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 14 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 26.8371
nHD 0 BPOL 14.9129
QED 0.091
Synth 4.172
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.99
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.36
Pgp-sub 0.997
HIA 0.046
CACO-2 -5.661
MDCK 0.00000845
BBB 0
PPB 0.98241
VDSS 0.547
FU 0.0252715
CYP1A2-inh 0.463
CYP1A2-sub 0.174
CYP2c19-inh 0.927
CYP2c19-sub 0.037
CYP2c9-inh 0.698
CYP2c9-sub 0.935
CYP2d6-inh 0.305
CYP2d6-sub 0.202
CYP3a4-inh 0.106
CYP3a4-sub 0.082
CL 3.09
T12 0.405
hERG 0.073
Ames 0.127
ROA 0.89
SkinSen 0.928
Carcinogencity 0.026
EI 0.892
Respiratory 0.045
NR-Aromatase 0.967
Antiviral No
Prediction 0.945036