Chemoinformaics analysis of Silane, 1,4-phenylenebis[trimethyl-


Molecular Weight 222.48 nRot 2
Heavy Atom Molecular Weight 200.304 nRig 6
Exact Molecular Weight 222.126 nRing 1
Solubility: LogS -6.664 nHRing 0
Solubility: LogP 5.035 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 45.7694
nHD 0 BPOL 52.9506
QED 0.675
Synth 2.552
Natural Product Likeliness -0.027
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.005
HIA 0.071
CACO-2 -4.946
MDCK 0.000016
BBB 0.021
PPB 0.829743
VDSS 2.042
FU 0.270769
CYP1A2-inh 0.708
CYP1A2-sub 0.989
CYP2c19-inh 0.029
CYP2c19-sub 0.847
CYP2c9-inh 0.01
CYP2c9-sub 0.47
CYP2d6-inh 0.009
CYP2d6-sub 0.252
CYP3a4-inh 0.012
CYP3a4-sub 0.353
CL 2.558
T12 0.376
hERG 0.119
Ames 0.014
ROA 0
SkinSen 0.603
Carcinogencity 0.018
EI 0.995
Respiratory 0.61
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.635634