Chemoinformaics analysis of 4,8,12,16-TETRAMETHYLHEPTADECAN-4-OLIDE


Molecular Weight 324.549 nRot 12
Heavy Atom Molecular Weight 284.229 nRig 6
Exact Molecular Weight 324.303 nRing 1
Solubility: LogS -6.799 nHRing 1
Solubility: LogP 7.327 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 63.3457
nHD 0 BPOL 42.7323
QED 0.382
Synth 3.621
Natural Product Likeliness 1.582
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.58
Pgp-sub 0
HIA 0.002
CACO-2 -4.593
MDCK 0.0000179
BBB 0.3
PPB 0.980387
VDSS 1.384
FU 0.0244767
CYP1A2-inh 0.212
CYP1A2-sub 0.192
CYP2c19-inh 0.332
CYP2c19-sub 0.693
CYP2c9-inh 0.389
CYP2c9-sub 0.838
CYP2d6-inh 0.103
CYP2d6-sub 0.038
CYP3a4-inh 0.445
CYP3a4-sub 0.155
CL 8.495
T12 0.094
hERG 0.02
Ames 0.004
ROA 0.01
SkinSen 0.958
Carcinogencity 0.067
EI 0.322
Respiratory 0.506
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.562153