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


Molecular Weight 294.435 nRot 14
Heavy Atom Molecular Weight 264.195 nRig 4
Exact Molecular Weight 294.219 nRing 0
Solubility: LogS -3.529 nHRing 0
Solubility: LogP 4.233 No. of Aliphatic Rings 0
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 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 30 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 52.4698
nHD 1 BPOL 31.8322
QED 0.36
Synth 2.574
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.959
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.166
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.955
MDCK 0.0000265
BBB 0.316
PPB 0.97032
VDSS 0.351
FU 0.0198212
CYP1A2-inh 0.056
CYP1A2-sub 0.44
CYP2c19-inh 0.026
CYP2c19-sub 0.262
CYP2c9-inh 0.15
CYP2c9-sub 0.986
CYP2d6-inh 0.004
CYP2d6-sub 0.487
CYP3a4-inh 0.056
CYP3a4-sub 0.046
CL 1.786
T12 0.892
hERG 0.06
Ames 0.02
ROA 0.196
SkinSen 0.956
Carcinogencity 0.634
EI 0.647
Respiratory 0.902
NR-Aromatase 0.08
Antiviral Yes
Prediction 0.547253