Chemoinformaics analysis of (2e,6e,8e)-n-(2-Methylpropyl)-2,6,8-decatrienamide


Molecular Weight 221.344 nRot 7
Heavy Atom Molecular Weight 198.16 nRig 4
Exact Molecular Weight 221.178 nRing 0
Solubility: LogS -2.379 nHRing 0
Solubility: LogP 2.15 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 2.927
Natural Product Likeliness 1.09
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.361
MDCK 0.0000836
BBB 0.722
PPB 0.864519
VDSS 1.092
FU 0.160754
CYP1A2-inh 0.848
CYP1A2-sub 0.406
CYP2c19-inh 0.829
CYP2c19-sub 0.728
CYP2c9-inh 0.323
CYP2c9-sub 0.979
CYP2d6-inh 0.395
CYP2d6-sub 0.898
CYP3a4-inh 0.303
CYP3a4-sub 0.179
CL 8.659
T12 0.778
hERG 0.035
Ames 0.426
ROA 0.02
SkinSen 0.927
Carcinogencity 0.156
EI 0.896
Respiratory 0.307
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.752427