Chemoinformaics analysis of Trimethylsilyl ether of glycerol


Molecular Weight 308.643 nRot 8
Heavy Atom Molecular Weight 276.387 nRig 0
Exact Molecular Weight 308.166 nRing 0
Solubility: LogS -6.705 nHRing 0
Solubility: LogP 4.26 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 60.3734
nHD 0 BPOL 83.6306
QED 0.636
Synth 3.28
Natural Product Likeliness 0.119
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.015
HIA 0.318
CACO-2 -5.511
MDCK 0.000311459
BBB 0.005
PPB 0.974833
VDSS 1.75
FU 0.140347
CYP1A2-inh 0.482
CYP1A2-sub 0.982
CYP2c19-inh 0.05
CYP2c19-sub 0.908
CYP2c9-inh 0.029
CYP2c9-sub 0.212
CYP2d6-inh 0.017
CYP2d6-sub 0.355
CYP3a4-inh 0.014
CYP3a4-sub 0.31
CL 2.468
T12 0.677
hERG 0.385
Ames 0.068
ROA 0
SkinSen 0.915
Carcinogencity 0.035
EI 0.984
Respiratory 0.855
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.670061