Chemoinformaics analysis of (Z)-2,6-Dimethylocta-5,7-dien-4-one


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 11
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -4.941 nHRing 0
Solubility: LogP 4.511 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 0.558
Synth 3.174
Natural Product Likeliness 1.368
NR-PPAR-gamma 0.413
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.643
Pgp-sub 0.057
HIA 0.003
CACO-2 -4.678
MDCK 0.0000256
BBB 0.672
PPB 0.971083
VDSS 2.877
FU 0.0252925
CYP1A2-inh 0.922
CYP1A2-sub 0.948
CYP2c19-inh 0.691
CYP2c19-sub 0.899
CYP2c9-inh 0.359
CYP2c9-sub 0.749
CYP2d6-inh 0.735
CYP2d6-sub 0.935
CYP3a4-inh 0.537
CYP3a4-sub 0.507
CL 7.378
T12 0.229
hERG 0.061
Ames 0.883
ROA 0.047
SkinSen 0.914
Carcinogencity 0.659
EI 0.984
Respiratory 0.928
NR-Aromatase 0.158
Antiviral No
Prediction 0.944989