Chemoinformaics analysis of 12,13-EPOXYOLEIC-ACID


Molecular Weight 295.443 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 5
Exact Molecular Weight 295.227 nRing 1
Solubility: LogS -4.406 nHRing 1
Solubility: LogP 5.775 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 53.1366
nHD 1 BPOL 33.7034
QED 0.366
Synth 3.531
Natural Product Likeliness 1.687
NR-PPAR-gamma 0.977
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.02
CACO-2 -4.788
MDCK 0.0000332
BBB 0.182
PPB 0.980038
VDSS 0.649
FU 0.0159706
CYP1A2-inh 0.038
CYP1A2-sub 0.358
CYP2c19-inh 0.046
CYP2c19-sub 0.385
CYP2c9-inh 0.197
CYP2c9-sub 0.98
CYP2d6-inh 0.006
CYP2d6-sub 0.151
CYP3a4-inh 0.037
CYP3a4-sub 0.03
CL 3.218
T12 0.607
hERG 0.024
Ames 0.027
ROA 0.078
SkinSen 0.901
Carcinogencity 0.269
EI 0.758
Respiratory 0.911
NR-Aromatase 0.651
Antiviral Yes
Prediction 0.588371