Chemoinformaics analysis of Tetracosamethyl-cyclododecasiloxane


Molecular Weight 889.86 nRot 0
Heavy Atom Molecular Weight 817.284 nRig 24
Exact Molecular Weight 888.226 nRing 1
Solubility: LogS -9.397 nHRing 1
Solubility: LogP 9.994 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 120 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 164.073
nHD 0 BPOL 278.343
QED 0.217
Synth 4.728
Natural Product Likeliness 0.008
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.994
HIA 1
CACO-2 -6.695
MDCK 0.00025526
BBB 0
PPB 1.39325
VDSS 5.492
FU 1.66743
CYP1A2-inh 0.088
CYP1A2-sub 0.965
CYP2c19-inh 0.812
CYP2c19-sub 0.984
CYP2c9-inh 0.823
CYP2c9-sub 0.994
CYP2d6-inh 0
CYP2d6-sub 0.961
CYP3a4-inh 0.543
CYP3a4-sub 0.027
CL 2.355
T12 0.029
hERG 0.35
Ames 0.011
ROA 0
SkinSen 0.964
Carcinogencity 0.007
EI 0.996
Respiratory 0.005
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.720878