Chemoinformaics analysis of methyl 9,12,15-octadecatrienoate


Molecular Weight 292.463 nRot 13
Heavy Atom Molecular Weight 260.207 nRig 4
Exact Molecular Weight 292.24 nRing 0
Solubility: LogS -5.592 nHRing 0
Solubility: LogP 5.718 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 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 32 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 54.6714
nHD 0 BPOL 34.7066
QED 0.245
Synth 2.595
Natural Product Likeliness 1.193
NR-PPAR-gamma 0.057
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.083
CACO-2 -4.832
MDCK 0.0000407
BBB 0.019
PPB 1.00057
VDSS 1.586
FU 0.00965122
CYP1A2-inh 0.893
CYP1A2-sub 0.259
CYP2c19-inh 0.666
CYP2c19-sub 0.062
CYP2c9-inh 0.674
CYP2c9-sub 0.98
CYP2d6-inh 0.681
CYP2d6-sub 0.778
CYP3a4-inh 0.849
CYP3a4-sub 0.09
CL 3.258
T12 0.871
hERG 0.082
Ames 0.002
ROA 0.003
SkinSen 0.969
Carcinogencity 0.07
EI 0.939
Respiratory 0.418
NR-Aromatase 0.061
Antiviral No
Prediction 0.617683