Chemoinformaics analysis of (10E,12Z,15Z)-9-OXO-10,12,15-OCTADECATRIENOIC-ACID


Molecular Weight 292.419 nRot 13
Heavy Atom Molecular Weight 264.195 nRig 5
Exact Molecular Weight 292.204 nRing 0
Solubility: LogS -3.245 nHRing 0
Solubility: LogP 3.866 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
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 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 51.1362
nHD 1 BPOL 29.8258
QED 0.39
Synth 2.802
Natural Product Likeliness 1.484
NR-PPAR-gamma 0.524
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.005
HIA 0.013
CACO-2 -4.835
MDCK 0.0000237
BBB 0.287
PPB 0.968542
VDSS 0.327
FU 0.0226959
CYP1A2-inh 0.027
CYP1A2-sub 0.397
CYP2c19-inh 0.02
CYP2c19-sub 0.152
CYP2c9-inh 0.037
CYP2c9-sub 0.977
CYP2d6-inh 0.005
CYP2d6-sub 0.713
CYP3a4-inh 0.024
CYP3a4-sub 0.069
CL 1.253
T12 0.911
hERG 0.143
Ames 0.417
ROA 0.464
SkinSen 0.963
Carcinogencity 0.647
EI 0.311
Respiratory 0.933
NR-Aromatase 0.092
Antiviral Yes
Prediction 0.572922