Chemoinformaics analysis of 5-TETRADECEN-14-OLIDE


Molecular Weight 224.344 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 16
Exact Molecular Weight 224.178 nRing 1
Solubility: LogS -5.006 nHRing 1
Solubility: LogP 5.033 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 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 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 40.987
nHD 0 BPOL 26.681
QED 0.459
Synth 2.795
Natural Product Likeliness 0.826
NR-PPAR-gamma 0.38
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.016
Pgp-sub 0.026
HIA 0.004
CACO-2 -4.66
MDCK 0.0000297
BBB 0.362
PPB 0.960125
VDSS 1.068
FU 0.041417
CYP1A2-inh 0.973
CYP1A2-sub 0.182
CYP2c19-inh 0.745
CYP2c19-sub 0.066
CYP2c9-inh 0.603
CYP2c9-sub 0.894
CYP2d6-inh 0.071
CYP2d6-sub 0.176
CYP3a4-inh 0.491
CYP3a4-sub 0.091
CL 9.589
T12 0.528
hERG 0.172
Ames 0.009
ROA 0.027
SkinSen 0.966
Carcinogencity 0.512
EI 0.979
Respiratory 0.511
NR-Aromatase 0.171
Antiviral Yes
Prediction 0.794058