Chemoinformaics analysis of DOCOSAHEXAENOIC-ACID


Molecular Weight 251.414 nRot 10
Heavy Atom Molecular Weight 222.182 nRig 3
Exact Molecular Weight 251.225 nRing 0
Solubility: LogS -3.498 nHRing 0
Solubility: LogP 4.547 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.959
nHD 1 BPOL 30.531
QED 0.457
Synth 2.525
Natural Product Likeliness 0.991
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.026
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.512
MDCK 0.0000218
BBB 0.718
PPB 0.966177
VDSS 0.775
FU 0.032855
CYP1A2-inh 0.767
CYP1A2-sub 0.565
CYP2c19-inh 0.759
CYP2c19-sub 0.808
CYP2c9-inh 0.562
CYP2c9-sub 0.741
CYP2d6-inh 0.097
CYP2d6-sub 0.504
CYP3a4-inh 0.616
CYP3a4-sub 0.211
CL 6.373
T12 0.665
hERG 0.246
Ames 0.02
ROA 0.511
SkinSen 0.968
Carcinogencity 0.318
EI 0.698
Respiratory 0.926
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.72102