Chemoinformaics analysis of 13-Docosenoic acid, methyl ester


Molecular Weight 352.603 nRot 19
Heavy Atom Molecular Weight 308.251 nRig 2
Exact Molecular Weight 352.334 nRing 0
Solubility: LogS -6.907 nHRing 0
Solubility: LogP 8.902 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 69.3529
nHD 0 BPOL 46.7451
QED 0.135
Synth 2.135
Natural Product Likeliness 0.611
NR-PPAR-gamma 0.098
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.987
MDCK 0.0000164
BBB 0.069
PPB 0.988209
VDSS 4.591
FU 0.00805452
CYP1A2-inh 0.158
CYP1A2-sub 0.179
CYP2c19-inh 0.286
CYP2c19-sub 0.058
CYP2c9-inh 0.114
CYP2c9-sub 0.974
CYP2d6-inh 0.484
CYP2d6-sub 0.078
CYP3a4-inh 0.393
CYP3a4-sub 0.037
CL 3.464
T12 0.275
hERG 0.416
Ames 0.002
ROA 0.01
SkinSen 0.969
Carcinogencity 0.034
EI 0.913
Respiratory 0.806
NR-Aromatase 0.071
Antiviral No
Prediction 0.574641