Chemoinformaics analysis of (2E)-N-(2-Methylbutyl)-2-undecene-8,10-diynamide


Molecular Weight 245.366 nRot 8
Heavy Atom Molecular Weight 222.182 nRig 4
Exact Molecular Weight 245.178 nRing 0
Solubility: LogS -3.2 nHRing 0
Solubility: LogP 3.655 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.9582
nHD 1 BPOL 24.5118
QED 0.397
Synth 3.585
Natural Product Likeliness 1.46
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.036
CACO-2 -3.771
MDCK 0.0000966
BBB 0.333
PPB 0.972434
VDSS 0.833
FU 0.0128575
CYP1A2-inh 0.935
CYP1A2-sub 0.471
CYP2c19-inh 0.947
CYP2c19-sub 0.529
CYP2c9-inh 0.843
CYP2c9-sub 0.939
CYP2d6-inh 0.655
CYP2d6-sub 0.729
CYP3a4-inh 0.8
CYP3a4-sub 0.159
CL 11.533
T12 0.536
hERG 0.011
Ames 0.521
ROA 0.059
SkinSen 0.952
Carcinogencity 0.915
EI 0.853
Respiratory 0.926
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.770574