Chemoinformaics analysis of 3,7-Octadien-2-one, (E)-


Molecular Weight 124.183 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 3
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -1.576 nHRing 0
Solubility: LogP 1.705 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.1635
nHD 0 BPOL 12.9065
QED 0.524
Synth 3.139
Natural Product Likeliness 2.013
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.382
MDCK 0.000027
BBB 0.968
PPB 0.719002
VDSS 0.814
FU 0.218452
CYP1A2-inh 0.27
CYP1A2-sub 0.583
CYP2c19-inh 0.129
CYP2c19-sub 0.493
CYP2c9-inh 0.02
CYP2c9-sub 0.844
CYP2d6-inh 0.018
CYP2d6-sub 0.886
CYP3a4-inh 0.078
CYP3a4-sub 0.21
CL 11.151
T12 0.872
hERG 0.005
Ames 0.23
ROA 0.029
SkinSen 0.926
Carcinogencity 0.179
EI 0.994
Respiratory 0.658
NR-Aromatase 0.006
Antiviral No
Prediction 0.956486