Chemoinformaics analysis of trans-2,cis-6-Nonadienal


Molecular Weight 138.21 nRot 5
Heavy Atom Molecular Weight 124.098 nRig 0
Exact Molecular Weight 138.104 nRing 0
Solubility: LogS -7.003 nHRing 0
Solubility: LogP 7.998 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 0.343
Synth 1.108
Natural Product Likeliness 0.163
NR-PPAR-gamma 0.089
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.724
MDCK 0.0000095
BBB 0.152
PPB 0.982702
VDSS 3.726
FU 0.016479
CYP1A2-inh 0.413
CYP1A2-sub 0.199
CYP2c19-inh 0.436
CYP2c19-sub 0.096
CYP2c9-inh 0.127
CYP2c9-sub 0.943
CYP2d6-inh 0.212
CYP2d6-sub 0.065
CYP3a4-inh 0.195
CYP3a4-sub 0.053
CL 4.637
T12 0.082
hERG 0.215
Ames 0.007
ROA 0.038
SkinSen 0.947
Carcinogencity 0.038
EI 0.943
Respiratory 0.531
NR-Aromatase 0.029
Antiviral No
Prediction 0.949148