Chemoinformaics analysis of (3E)-HEXADECA-1,3-DIEN-5-YNE


Molecular Weight 218.384 nRot 9
Heavy Atom Molecular Weight 192.176 nRig 17
Exact Molecular Weight 218.203 nRing 0
Solubility: LogS -3.393 nHRing 0
Solubility: LogP 4.059 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 44.0566
nHD 0 BPOL 26.0834
QED 0.278
Synth 3.642
Natural Product Likeliness 1.607
NR-PPAR-gamma 0.969
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.009
HIA 0.006
CACO-2 -4.793
MDCK 0.0000188
BBB 0.043
PPB 0.998038
VDSS 0.578
FU 0.00639352
CYP1A2-inh 0.964
CYP1A2-sub 0.407
CYP2c19-inh 0.786
CYP2c19-sub 0.057
CYP2c9-inh 0.894
CYP2c9-sub 0.917
CYP2d6-inh 0.564
CYP2d6-sub 0.367
CYP3a4-inh 0.816
CYP3a4-sub 0.18
CL 5.868
T12 0.552
hERG 0.375
Ames 0.893
ROA 0.609
SkinSen 0.947
Carcinogencity 0.506
EI 0.099
Respiratory 0.276
NR-Aromatase 0.906
Antiviral Yes
Prediction 0.764407