Chemoinformaics analysis of ETHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE


Molecular Weight 306.49 nRot 14
Heavy Atom Molecular Weight 272.218 nRig 20
Exact Molecular Weight 306.256 nRing 0
Solubility: LogS -4.468 nHRing 0
Solubility: LogP 6.552 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.675
nHD 0 BPOL 36.713
QED 0.128
Synth 5.044
Natural Product Likeliness 2.404
NR-PPAR-gamma 0.437
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.978
Pgp-sub 0.002
HIA 0.251
CACO-2 -4.812
MDCK 0.0000177
BBB 0.918
PPB 0.97418
VDSS 1.952
FU 0.0290598
CYP1A2-inh 0.013
CYP1A2-sub 0.129
CYP2c19-inh 0.214
CYP2c19-sub 0.618
CYP2c9-inh 0.377
CYP2c9-sub 0.921
CYP2d6-inh 0.025
CYP2d6-sub 0.062
CYP3a4-inh 0.772
CYP3a4-sub 0.102
CL 4.181
T12 0.005
hERG 0.51
Ames 0.092
ROA 0.901
SkinSen 0.299
Carcinogencity 0.062
EI 0.007
Respiratory 0.971
NR-Aromatase 0.982
Antiviral Yes
Prediction 0.526075