Chemoinformaics analysis of 9,12,15-Octadecatrienal


Molecular Weight 262.437 nRot 13
Heavy Atom Molecular Weight 232.197 nRig 4
Exact Molecular Weight 262.23 nRing 0
Solubility: LogS -4.374 nHRing 0
Solubility: LogP 5.15 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 50.8658
nHD 0 BPOL 30.9642
QED 0.234
Synth 2.812
Natural Product Likeliness 1.559
NR-PPAR-gamma 0.306
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.03
CACO-2 -4.885
MDCK 0.0000226
BBB 0.003
PPB 0.988571
VDSS 2.076
FU 0.00732179
CYP1A2-inh 0.509
CYP1A2-sub 0.2
CYP2c19-inh 0.496
CYP2c19-sub 0.055
CYP2c9-inh 0.38
CYP2c9-sub 0.977
CYP2d6-inh 0.648
CYP2d6-sub 0.871
CYP3a4-inh 0.603
CYP3a4-sub 0.065
CL 2.861
T12 0.828
hERG 0.074
Ames 0.006
ROA 0.001
SkinSen 0.982
Carcinogencity 0.085
EI 0.967
Respiratory 0.955
NR-Aromatase 0.277
Antiviral Yes
Prediction 0.648072