Chemoinformaics analysis of Tetradeca-4,6-diene-8,10,12-triyne-1-ol


Molecular Weight 214.264 nRot 4
Heavy Atom Molecular Weight 200.152 nRig 7
Exact Molecular Weight 214.099 nRing 1
Solubility: LogS -3.528 nHRing 1
Solubility: LogP 2.686 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
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 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.3191
nHD 1 BPOL 15.7809
QED 0.561
Synth 4.562
Natural Product Likeliness 3.417
NR-PPAR-gamma 0.824
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.433
CACO-2 -4.002
MDCK 0.0000358
BBB 0.005
PPB 1.01208
VDSS 1.307
FU 0.0252309
CYP1A2-inh 0.641
CYP1A2-sub 0.121
CYP2c19-inh 0.874
CYP2c19-sub 0.648
CYP2c9-inh 0.855
CYP2c9-sub 0.951
CYP2d6-inh 0.738
CYP2d6-sub 0.756
CYP3a4-inh 0.8
CYP3a4-sub 0.313
CL 8.353
T12 0.288
hERG 0.002
Ames 0.497
ROA 0.354
SkinSen 0.944
Carcinogencity 0.513
EI 0.982
Respiratory 0.855
NR-Aromatase 0.958
Antiviral Yes
Prediction 0.570371