Chemoinformaics analysis of 5,8,11-eicosatriynoic acid


Molecular Weight 300.442 nRot 9
Heavy Atom Molecular Weight 272.218 nRig 4
Exact Molecular Weight 300.209 nRing 0
Solubility: LogS -4.918 nHRing 0
Solubility: LogP 4.9 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 53.6742
nHD 1 BPOL 28.9578
QED 0.491
Synth 3.06
Natural Product Likeliness 0.867
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.96
Pgp-sub 0
HIA 0.604
CACO-2 -4.802
MDCK 0.0000113
BBB 0.07
PPB 0.925571
VDSS -0.164
FU 0.00136555
CYP1A2-inh 0.817
CYP1A2-sub 0.159
CYP2c19-inh 0.896
CYP2c19-sub 0.377
CYP2c9-inh 0.717
CYP2c9-sub 0.994
CYP2d6-inh 0.216
CYP2d6-sub 0.124
CYP3a4-inh 0.487
CYP3a4-sub 0.023
CL 8.542
T12 0.753
hERG 0
Ames 0.01
ROA 0.239
SkinSen 0.973
Carcinogencity 0.573
EI 0.983
Respiratory 0.972
NR-Aromatase 0.114
Antiviral Yes
Prediction 0.536672