Chemoinformaics analysis of 13E-Octadecenoic acid Methyl Ester


Molecular Weight 296.495 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -6.715 nHRing 0
Solubility: LogP 7.53 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 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 36 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 57.3385
nHD 0 BPOL 38.7195
QED 0.204
Synth 2.092
Natural Product Likeliness 0.795
NR-PPAR-gamma 0.249
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.702
MDCK 0.0000165
BBB 0.179
PPB 0.972473
VDSS 3.02
FU 0.0182152
CYP1A2-inh 0.714
CYP1A2-sub 0.194
CYP2c19-inh 0.47
CYP2c19-sub 0.069
CYP2c9-inh 0.313
CYP2c9-sub 0.952
CYP2d6-inh 0.176
CYP2d6-sub 0.092
CYP3a4-inh 0.534
CYP3a4-sub 0.055
CL 5.702
T12 0.262
hERG 0.249
Ames 0.005
ROA 0.012
SkinSen 0.97
Carcinogencity 0.111
EI 0.962
Respiratory 0.732
NR-Aromatase 0.08
Antiviral No
Prediction 0.615482