Chemoinformaics analysis of (z)-Non-2-en-6,8-diynoic acid isobutylamide


Molecular Weight 203.285 nRot 5
Heavy Atom Molecular Weight 186.149 nRig 4
Exact Molecular Weight 203.131 nRing 0
Solubility: LogS -2.419 nHRing 0
Solubility: LogP 2.555 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 34.9475
nHD 1 BPOL 18.4925
QED 0.535
Synth 3.332
Natural Product Likeliness 1.515
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.13
CACO-2 -3.784
MDCK 0.000131166
BBB 0.452
PPB 0.944737
VDSS 0.814
FU 0.0214713
CYP1A2-inh 0.918
CYP1A2-sub 0.174
CYP2c19-inh 0.946
CYP2c19-sub 0.526
CYP2c9-inh 0.824
CYP2c9-sub 0.95
CYP2d6-inh 0.255
CYP2d6-sub 0.638
CYP3a4-inh 0.573
CYP3a4-sub 0.17
CL 12.052
T12 0.748
hERG 0.007
Ames 0.924
ROA 0.127
SkinSen 0.938
Carcinogencity 0.947
EI 0.917
Respiratory 0.948
NR-Aromatase 0.012
Antiviral No
Prediction 0.601162