Chemoinformaics analysis of (2Z,6E)-2,6-Nonadienal


Molecular Weight 138.21 nRot 5
Heavy Atom Molecular Weight 124.098 nRig 18
Exact Molecular Weight 138.104 nRing 0
Solubility: LogS -3.008 nHRing 0
Solubility: LogP 4.436 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.368
Synth 3.485
Natural Product Likeliness 0.454
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.867
HIA 0.59
CACO-2 -5.102
MDCK 0.00000485
BBB 0.305
PPB 0.653898
VDSS 1.139
FU 0.477629
CYP1A2-inh 0.007
CYP1A2-sub 0.626
CYP2c19-inh 0.033
CYP2c19-sub 0.98
CYP2c9-inh 0
CYP2c9-sub 0.013
CYP2d6-inh 0.725
CYP2d6-sub 0.916
CYP3a4-inh 0.031
CYP3a4-sub 0.509
CL 5.432
T12 0.068
hERG 0.278
Ames 0.006
ROA 0.412
SkinSen 0.968
Carcinogencity 0.04
EI 0.016
Respiratory 0.938
NR-Aromatase 0.029
Antiviral No
Prediction 0.949148