Chemoinformaics analysis of N-Isobutyl-2,4,8-decatrienamide


Molecular Weight 221.344 nRot 7
Heavy Atom Molecular Weight 198.16 nRig 4
Exact Molecular Weight 221.178 nRing 0
Solubility: LogS -2.71 nHRing 0
Solubility: LogP 3.149 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 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 14 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 40.6182
nHD 1 BPOL 24.5118
QED 0.519
Synth 3.001
Natural Product Likeliness 1.029
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.413
MDCK 0.0000341
BBB 0.734
PPB 0.911741
VDSS 1.314
FU 0.084629
CYP1A2-inh 0.64
CYP1A2-sub 0.12
CYP2c19-inh 0.535
CYP2c19-sub 0.639
CYP2c9-inh 0.27
CYP2c9-sub 0.692
CYP2d6-inh 0.057
CYP2d6-sub 0.603
CYP3a4-inh 0.234
CYP3a4-sub 0.21
CL 11.55
T12 0.834
hERG 0.041
Ames 0.295
ROA 0.604
SkinSen 0.964
Carcinogencity 0.67
EI 0.763
Respiratory 0.877
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.752427