Chemoinformaics analysis of Tetratriacontyl hexadecanoate


Molecular Weight 733.348 nRot 47
Heavy Atom Molecular Weight 632.548 nRig 1
Exact Molecular Weight 732.772 nRing 0
Solubility: LogS -9.033 nHRing 0
Solubility: LogP 20.155 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 152 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 0
No. of Carbon atom 50 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 151.783
nHD 0 BPOL 102.925
QED 0.046
Synth 2.193
Natural Product Likeliness 0.075
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.013
CACO-2 -5.819
MDCK 0.000000182
BBB 0
PPB 1.11293
VDSS 6.74
FU 0.00229198
CYP1A2-inh 0.004
CYP1A2-sub 0.066
CYP2c19-inh 0.039
CYP2c19-sub 0.034
CYP2c9-inh 0.001
CYP2c9-sub 0.991
CYP2d6-inh 0.001
CYP2d6-sub 0.001
CYP3a4-inh 0.05
CYP3a4-sub 0.002
CL 4.145
T12 0.001
hERG 0.653
Ames 0.007
ROA 0.002
SkinSen 0.995
Carcinogencity 0.005
EI 0.91
Respiratory 0.141
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.535414