Chemoinformaics analysis of 12,15-Octadecadiynoic acid, methyl ester


Molecular Weight 290.447 nRot 10
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 290.225 nRing 0
Solubility: LogS -5.672 nHRing 0
Solubility: LogP 5.488 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 30 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 53.3378
nHD 0 BPOL 32.7002
QED 0.326
Synth 2.698
Natural Product Likeliness 0.789
NR-PPAR-gamma 0.513
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.001
HIA 0.032
CACO-2 -4.655
MDCK 0.00000964
BBB 0.642
PPB 0.957325
VDSS 0.954
FU 0.00222875
CYP1A2-inh 0.914
CYP1A2-sub 0.277
CYP2c19-inh 0.882
CYP2c19-sub 0.501
CYP2c9-inh 0.835
CYP2c9-sub 0.977
CYP2d6-inh 0.426
CYP2d6-sub 0.084
CYP3a4-inh 0.746
CYP3a4-sub 0.115
CL 9.311
T12 0.514
hERG 0.004
Ames 0.011
ROA 0.062
SkinSen 0.973
Carcinogencity 0.665
EI 0.967
Respiratory 0.934
NR-Aromatase 0.099
Antiviral No
Prediction 0.617683