Chemoinformaics analysis of Ethyl (9z,12z)-9,12-Octadecadienoate


Molecular Weight 1047.01 nRot 33
Heavy Atom Molecular Weight 977.457 nRig 27
Exact Molecular Weight 1046.37 nRing 3
Solubility: LogS -3.425 nHRing 3
Solubility: LogP 0.81 No. of Aliphatic Rings 1
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 137 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 69 No. of Saturated Hetero Cycles 1
No. of Carbon atom 39 No. of Saturated Rings 1
No. of Nitrogen atom 8 No. of Arom Atom 9
No. of Oxygen atom 17 No. of Arom Bond 10
nHA 20 APOL 147.363
nHD 10 BPOL 113.079
QED 0.029
Synth 6.351
Natural Product Likeliness 0.396
NR-PPAR-gamma 0.031
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.165
HIA 0.993
CACO-2 -6.086
MDCK 0.00000269
BBB 0.287
PPB 0.798795
VDSS 0.702
FU 0.210164
CYP1A2-inh 0
CYP1A2-sub 0.092
CYP2c19-inh 0.043
CYP2c19-sub 0.027
CYP2c9-inh 0.022
CYP2c9-sub 0.937
CYP2d6-inh 0.092
CYP2d6-sub 0.024
CYP3a4-inh 0.067
CYP3a4-sub 0.009
CL 1.638
T12 0.923
hERG 0.025
Ames 0.035
ROA 0.08
SkinSen 0.164
Carcinogencity 0.487
EI 0.005
Respiratory 0.819
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.714927