Chemoinformaics analysis of TETRATRIACONTYL NONADECANOATE


Molecular Weight 775.429 nRot 50
Heavy Atom Molecular Weight 668.581 nRig 31
Exact Molecular Weight 774.819 nRing 0
Solubility: LogS -3.202 nHRing 0
Solubility: LogP 4.33 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 161 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 106 No. of Saturated Hetero Cycles 0
No. of Carbon atom 53 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 160.794
nHD 0 BPOL 108.944
QED 0.485
Synth 3.997
Natural Product Likeliness 0.933
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0.788
HIA 0.004
CACO-2 -5.36
MDCK 0.00000698
BBB 0.686
PPB 0.90928
VDSS 2.234
FU 0.0581493
CYP1A2-inh 0.055
CYP1A2-sub 0.97
CYP2c19-inh 0.1
CYP2c19-sub 0.957
CYP2c9-inh 0.01
CYP2c9-sub 0.298
CYP2d6-inh 0.72
CYP2d6-sub 0.958
CYP3a4-inh 0.16
CYP3a4-sub 0.93
CL 4.927
T12 0.197
hERG 0.983
Ames 0.128
ROA 0.779
SkinSen 0.189
Carcinogencity 0.026
EI 0.007
Respiratory 0.915
NR-Aromatase 0.448
Antiviral Yes
Prediction 0.534581