Chemoinformaics analysis of 2,2-Dimethyl-3,4-octadienal


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.51 nHRing 0
Solubility: LogP 2.796 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 3.921
Natural Product Likeliness 1.304
NR-PPAR-gamma 0.382
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.636
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.518
MDCK 0.0000156
BBB 0.78
PPB 0.563979
VDSS 2.316
FU 0.609711
CYP1A2-inh 0.022
CYP1A2-sub 0.283
CYP2c19-inh 0.018
CYP2c19-sub 0.641
CYP2c9-inh 0.018
CYP2c9-sub 0.243
CYP2d6-inh 0.003
CYP2d6-sub 0.03
CYP3a4-inh 0.048
CYP3a4-sub 0.234
CL 6.589
T12 0.659
hERG 0.049
Ames 0.026
ROA 0.033
SkinSen 0.975
Carcinogencity 0.73
EI 0.983
Respiratory 0.93
NR-Aromatase 0.05
Antiviral No
Prediction 0.946846