Chemoinformaics analysis of 18-hydroxy-9S,10R-epoxy-octadecanoic acid;


Molecular Weight 314.466 nRot 16
Heavy Atom Molecular Weight 280.194 nRig 4
Exact Molecular Weight 314.246 nRing 1
Solubility: LogS -3.558 nHRing 1
Solubility: LogP 4.305 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 4 No. of Arom Bond 0
nHA 3 APOL 55.939
nHD 2 BPOL 36.713
QED 0.329
Synth 2.973
Natural Product Likeliness 0.985
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.31
Pgp-sub 0
HIA 0.018
CACO-2 -5.256
MDCK 0.0000417
BBB 0.215
PPB 0.958061
VDSS 0.427
FU 0.0150807
CYP1A2-inh 0.025
CYP1A2-sub 0.231
CYP2c19-inh 0.027
CYP2c19-sub 0.104
CYP2c9-inh 0.087
CYP2c9-sub 0.968
CYP2d6-inh 0.003
CYP2d6-sub 0.086
CYP3a4-inh 0.011
CYP3a4-sub 0.021
CL 3.85
T12 0.749
hERG 0.019
Ames 0.019
ROA 0.029
SkinSen 0.939
Carcinogencity 0.118
EI 0.788
Respiratory 0.541
NR-Aromatase 0.894
Antiviral Yes
Prediction 0.624886