Chemoinformaics analysis of alpha-eleostearic-acid


Molecular Weight 216.24 nRot 1
Heavy Atom Molecular Weight 204.144 nRig 16
Exact Molecular Weight 216.09 nRing 3
Solubility: LogS -3.076 nHRing 2
Solubility: LogP 2.321 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 31.8455
nHD 2 BPOL 15.7825
QED 0.758
Synth 2.36
Natural Product Likeliness 0.517
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.968
HIA 0.006
CACO-2 -5.014
MDCK 0.00000838
BBB 0.933
PPB 0.646246
VDSS 1.308
FU 0.241165
CYP1A2-inh 0.988
CYP1A2-sub 0.912
CYP2c19-inh 0.516
CYP2c19-sub 0.388
CYP2c9-inh 0.179
CYP2c9-sub 0.933
CYP2d6-inh 0.489
CYP2d6-sub 0.888
CYP3a4-inh 0.301
CYP3a4-sub 0.234
CL 7.715
T12 0.603
hERG 0.054
Ames 0.628
ROA 0.695
SkinSen 0.445
Carcinogencity 0.061
EI 0.219
Respiratory 0.889
NR-Aromatase 0.079
Antiviral No
Prediction 0.72455