Chemoinformaics analysis of 12,13-Epoxy-9-octadecenoic acid


Molecular Weight 296.451 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 16
Exact Molecular Weight 296.235 nRing 1
Solubility: LogS -4.162 nHRing 1
Solubility: LogP 2.369 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 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 32 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 53.8034
nHD 1 BPOL 34.7066
QED 0.708
Synth 2.6
Natural Product Likeliness 0.968
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.118
HIA 0.028
CACO-2 -4.745
MDCK 0.0000337
BBB 0.832
PPB 0.80877
VDSS 0.766
FU 0.104544
CYP1A2-inh 0.966
CYP1A2-sub 0.953
CYP2c19-inh 0.852
CYP2c19-sub 0.799
CYP2c9-inh 0.513
CYP2c9-sub 0.898
CYP2d6-inh 0.498
CYP2d6-sub 0.913
CYP3a4-inh 0.436
CYP3a4-sub 0.311
CL 6.361
T12 0.405
hERG 0.037
Ames 0.765
ROA 0.479
SkinSen 0.099
Carcinogencity 0.818
EI 0.707
Respiratory 0.933
NR-Aromatase 0.332
Antiviral Yes
Prediction 0.588371