Chemoinformaics analysis of (9Z,12Z)-15,16-Epoxy-9,12-octadecadienoic acid


Molecular Weight 294.435 nRot 13
Heavy Atom Molecular Weight 264.195 nRig 0
Exact Molecular Weight 294.219 nRing 1
Solubility: LogS -8.034 nHRing 1
Solubility: LogP 13.574 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 30 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 52.4698
nHD 1 BPOL 32.7002
QED 0.125
Synth 1.087
Natural Product Likeliness 0.084
NR-PPAR-gamma 0.052
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.389
MDCK 0.00000262
BBB 0.003
PPB 1.01335
VDSS 5.424
FU 0.00706711
CYP1A2-inh 0.032
CYP1A2-sub 0.124
CYP2c19-inh 0.104
CYP2c19-sub 0.052
CYP2c9-inh 0.014
CYP2c9-sub 0.977
CYP2d6-inh 0.038
CYP2d6-sub 0.014
CYP3a4-inh 0.125
CYP3a4-sub 0.011
CL 4.257
T12 0.006
hERG 0.494
Ames 0.009
ROA 0.012
SkinSen 0.98
Carcinogencity 0.014
EI 0.924
Respiratory 0.178
NR-Aromatase 0.07
Antiviral Yes
Prediction 0.58466