Chemoinformaics analysis of (E,Z,Z)-2,4,7-Tridecatrienal


Molecular Weight 192.302 nRot 8
Heavy Atom Molecular Weight 172.142 nRig 4
Exact Molecular Weight 192.151 nRing 0
Solubility: LogS -3.232 nHRing 0
Solubility: LogP 3.51 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 35.8479
nHD 0 BPOL 20.9321
QED 0.324
Synth 3.014
Natural Product Likeliness 2.114
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.493
MDCK 0.0000291
BBB 0.977
PPB 0.718629
VDSS 2.271
FU 0.113154
CYP1A2-inh 0.603
CYP1A2-sub 0.384
CYP2c19-inh 0.139
CYP2c19-sub 0.713
CYP2c9-inh 0.047
CYP2c9-sub 0.109
CYP2d6-inh 0.099
CYP2d6-sub 0.292
CYP3a4-inh 0.221
CYP3a4-sub 0.248
CL 7.48
T12 0.634
hERG 0.299
Ames 0.934
ROA 0.902
SkinSen 0.983
Carcinogencity 0.554
EI 0.99
Respiratory 0.958
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.538819