Chemoinformaics analysis of 7,10-Octadecadienoic acid, methyl ester


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -5.954 nHRing 0
Solubility: LogP 6.412 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 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 19 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 56.005
nHD 0 BPOL 36.713
QED 0.224
Synth 2.313
Natural Product Likeliness 1.03
NR-PPAR-gamma 0.056
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.002
HIA 0.043
CACO-2 -4.796
MDCK 0.0000317
BBB 0.146
PPB 0.998689
VDSS 3.059
FU 0.0086054
CYP1A2-inh 0.814
CYP1A2-sub 0.231
CYP2c19-inh 0.558
CYP2c19-sub 0.064
CYP2c9-inh 0.487
CYP2c9-sub 0.974
CYP2d6-inh 0.628
CYP2d6-sub 0.418
CYP3a4-inh 0.741
CYP3a4-sub 0.075
CL 3.484
T12 0.79
hERG 0.174
Ames 0.002
ROA 0.008
SkinSen 0.966
Carcinogencity 0.062
EI 0.951
Respiratory 0.72
NR-Aromatase 0.067
Antiviral No
Prediction 0.599226