Chemoinformaics analysis of DELTA-9,12,15-OCTADECATRIENIC-ACID


Molecular Weight 402.575 nRot 6
Heavy Atom Molecular Weight 364.271 nRig 15
Exact Molecular Weight 402.277 nRing 2
Solubility: LogS -5.459 nHRing 0
Solubility: LogP 5.665 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 70.2961
nHD 1 BPOL 41.5939
QED 0.332
Synth 4.564
Natural Product Likeliness 3.039
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.009
CACO-2 -4.687
MDCK 0.0000202
BBB 0.092
PPB 0.944154
VDSS 0.775
FU 0.0466628
CYP1A2-inh 0.024
CYP1A2-sub 0.123
CYP2c19-inh 0.086
CYP2c19-sub 0.765
CYP2c9-inh 0.531
CYP2c9-sub 0.975
CYP2d6-inh 0.012
CYP2d6-sub 0.229
CYP3a4-inh 0.284
CYP3a4-sub 0.182
CL 12.703
T12 0.229
hERG 0.002
Ames 0.005
ROA 0.007
SkinSen 0.846
Carcinogencity 0.121
EI 0.147
Respiratory 0.944
NR-Aromatase 0.063
Antiviral Yes
Prediction 0.580794