Chemoinformaics analysis of 9,12-Octadecadienal


Molecular Weight 264.453 nRot 14
Heavy Atom Molecular Weight 232.197 nRig 3
Exact Molecular Weight 264.245 nRing 0
Solubility: LogS -5.897 nHRing 0
Solubility: LogP 6.622 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 32 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 52.1994
nHD 0 BPOL 32.9706
QED 0.214
Synth 2.505
Natural Product Likeliness 1.379
NR-PPAR-gamma 0.783
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.014
HIA 0.006
CACO-2 -4.631
MDCK 0.0000131
BBB 0.943
PPB 0.956854
VDSS 3.334
FU 0.0240313
CYP1A2-inh 0.711
CYP1A2-sub 0.176
CYP2c19-inh 0.468
CYP2c19-sub 0.06
CYP2c9-inh 0.391
CYP2c9-sub 0.94
CYP2d6-inh 0.358
CYP2d6-sub 0.237
CYP3a4-inh 0.519
CYP3a4-sub 0.044
CL 5.622
T12 0.184
hERG 0.078
Ames 0.231
ROA 0.005
SkinSen 0.987
Carcinogencity 0.297
EI 0.971
Respiratory 0.942
NR-Aromatase 0.622
Antiviral Yes
Prediction 0.626338