Chemoinformaics analysis of Z,Z,Z-1,4,6,9-Nonadecatetraene


Molecular Weight 260.465 nRot 13
Heavy Atom Molecular Weight 228.209 nRig 4
Exact Molecular Weight 260.25 nRing 0
Solubility: LogS -4.705 nHRing 0
Solubility: LogP 6.532 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 19 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 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 0 No. of Arom Bond 0
nHA 0 APOL 53.0674
nHD 0 BPOL 32.1026
QED 0.195
Synth 2.774
Natural Product Likeliness 1.656
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.024
CACO-2 -4.729
MDCK 0.0000326
BBB 0.774
PPB 1.00098
VDSS 3.213
FU 0.00915426
CYP1A2-inh 0.866
CYP1A2-sub 0.187
CYP2c19-inh 0.759
CYP2c19-sub 0.619
CYP2c9-inh 0.405
CYP2c9-sub 0.277
CYP2d6-inh 0.885
CYP2d6-sub 0.463
CYP3a4-inh 0.941
CYP3a4-sub 0.21
CL 7.073
T12 0.825
hERG 0.611
Ames 0.363
ROA 0.022
SkinSen 0.974
Carcinogencity 0.444
EI 0.976
Respiratory 0.971
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.588101