Chemoinformaics analysis of cis-13-Eicosenoic acid methyl ester


Molecular Weight 324.549 nRot 17
Heavy Atom Molecular Weight 284.229 nRig 2
Exact Molecular Weight 324.303 nRing 0
Solubility: LogS -6.911 nHRing 0
Solubility: LogP 8.357 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 63.3457
nHD 0 BPOL 42.7323
QED 0.164
Synth 2.099
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.222
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.791
MDCK 0.0000145
BBB 0.113
PPB 0.974917
VDSS 3.52
FU 0.0167255
CYP1A2-inh 0.396
CYP1A2-sub 0.184
CYP2c19-inh 0.379
CYP2c19-sub 0.063
CYP2c9-inh 0.196
CYP2c9-sub 0.956
CYP2d6-inh 0.246
CYP2d6-sub 0.074
CYP3a4-inh 0.453
CYP3a4-sub 0.044
CL 5.33
T12 0.186
hERG 0.292
Ames 0.005
ROA 0.01
SkinSen 0.973
Carcinogencity 0.086
EI 0.954
Respiratory 0.68
NR-Aromatase 0.108
Antiviral No
Prediction 0.590773