Chemoinformaics analysis of (2e,4e)-3,7-dimethylocta-2,4,6-trienal


Molecular Weight 637.929 nRot 8
Heavy Atom Molecular Weight 580.473 nRig 10
Exact Molecular Weight 637.436 nRing 3
Solubility: LogS -3.475 nHRing 0
Solubility: LogP 3.599 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 57 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 112.753
nHD 1 BPOL 56.8848
QED 0.512
Synth 2.814
Natural Product Likeliness 0.95
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.041
HIA 0.005
CACO-2 -4.437
MDCK 0.0000274
BBB 0.507
PPB 0.963591
VDSS 1.134
FU 0.0566805
CYP1A2-inh 0.903
CYP1A2-sub 0.952
CYP2c19-inh 0.704
CYP2c19-sub 0.934
CYP2c9-inh 0.33
CYP2c9-sub 0.955
CYP2d6-inh 0.932
CYP2d6-sub 0.944
CYP3a4-inh 0.176
CYP3a4-sub 0.665
CL 2.23
T12 0.589
hERG 0.009
Ames 0.912
ROA 0.033
SkinSen 0.908
Carcinogencity 0.892
EI 0.993
Respiratory 0.96
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.55333