Chemoinformaics analysis of (8E,10E)-7,12-dioxooctadeca-8,10-dienoic acid


Molecular Weight 308.418 nRot 14
Heavy Atom Molecular Weight 280.194 nRig 5
Exact Molecular Weight 308.199 nRing 0
Solubility: LogS -4.196 nHRing 0
Solubility: LogP 3.476 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
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 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 4 No. of Arom Bond 0
nHA 3 APOL 51.9382
nHD 1 BPOL 30.6938
QED 0.296
Synth 2.496
Natural Product Likeliness 0.833
NR-PPAR-gamma 0.97
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.42
Pgp-sub 0
HIA 0.02
CACO-2 -5.017
MDCK 0.0000414
BBB 0.025
PPB 0.919836
VDSS 0.494
FU 0.0220684
CYP1A2-inh 0.238
CYP1A2-sub 0.154
CYP2c19-inh 0.185
CYP2c19-sub 0.059
CYP2c9-inh 0.369
CYP2c9-sub 0.998
CYP2d6-inh 0.032
CYP2d6-sub 0.874
CYP3a4-inh 0.035
CYP3a4-sub 0.041
CL 1.515
T12 0.875
hERG 0.033
Ames 0.227
ROA 0.034
SkinSen 0.928
Carcinogencity 0.454
EI 0.936
Respiratory 0.668
NR-Aromatase 0.089
Antiviral Yes
Prediction 0.624976