Chemoinformaics analysis of TETRACOSYL TETRACOSANOATE


Molecular Weight 705.294 nRot 45
Heavy Atom Molecular Weight 608.526 nRig 1
Exact Molecular Weight 704.741 nRing 0
Solubility: LogS -8.908 nHRing 0
Solubility: LogP 19.337 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 146 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 0
No. of Carbon atom 48 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 145.776
nHD 0 BPOL 98.9119
QED 0.047
Synth 2.151
Natural Product Likeliness 0.078
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -5.769
MDCK 0.00000025
BBB 0
PPB 1.09856
VDSS 6.453
FU 0.00263876
CYP1A2-inh 0.005
CYP1A2-sub 0.071
CYP2c19-inh 0.043
CYP2c19-sub 0.035
CYP2c9-inh 0.002
CYP2c9-sub 0.989
CYP2d6-inh 0.001
CYP2d6-sub 0.002
CYP3a4-inh 0.058
CYP3a4-sub 0.002
CL 4.222
T12 0.001
hERG 0.658
Ames 0.006
ROA 0.002
SkinSen 0.994
Carcinogencity 0.006
EI 0.911
Respiratory 0.173
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.545747