Chemoinformaics analysis of TETRACOSYL OCTADECANOATE


Molecular Weight 621.132 nRot 39
Heavy Atom Molecular Weight 536.46 nRig 23
Exact Molecular Weight 620.647 nRing 0
Solubility: LogS -4.359 nHRing 0
Solubility: LogP 3.187 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 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 127.755
nHD 0 BPOL 86.8734
QED 0.759
Synth 5.664
Natural Product Likeliness 1.085
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.872
Pgp-sub 0.034
HIA 0.002
CACO-2 -4.73
MDCK 0.0000248
BBB 0.99
PPB 0.598571
VDSS 2.327
FU 0.366704
CYP1A2-inh 0.055
CYP1A2-sub 0.468
CYP2c19-inh 0.145
CYP2c19-sub 0.969
CYP2c9-inh 0.105
CYP2c9-sub 0.246
CYP2d6-inh 0.719
CYP2d6-sub 0.861
CYP3a4-inh 0.657
CYP3a4-sub 0.913
CL 7.993
T12 0.091
hERG 0.624
Ames 0.02
ROA 0.829
SkinSen 0.053
Carcinogencity 0.178
EI 0.014
Respiratory 0.961
NR-Aromatase 0.038
Antiviral No
Prediction 0.547642