Chemoinformaics analysis of Hexadecamethylheptasiloxane


Molecular Weight 533.156 nRot 12
Heavy Atom Molecular Weight 484.772 nRig 0
Exact Molecular Weight 532.184 nRing 0
Solubility: LogS -8.126 nHRing 0
Solubility: LogP 7.149 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 102.248
nHD 0 BPOL 166.65
QED 0.276
Synth 3.189
Natural Product Likeliness 0.005
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.917
HIA 0.997
CACO-2 -6.076
MDCK 0.000134658
BBB 0
PPB 1.16016
VDSS 4.616
FU 0.446131
CYP1A2-inh 0.348
CYP1A2-sub 0.977
CYP2c19-inh 0.787
CYP2c19-sub 0.971
CYP2c9-inh 0.857
CYP2c9-sub 0.952
CYP2d6-inh 0.014
CYP2d6-sub 0.922
CYP3a4-inh 0.4
CYP3a4-sub 0.089
CL 2.458
T12 0.153
hERG 0.47
Ames 0.02
ROA 0
SkinSen 0.922
Carcinogencity 0.017
EI 0.997
Respiratory 0.031
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.705707