Chemoinformaics analysis of 3,5-dimethyl-1-dimethylphenylsilyloxybenzene


Molecular Weight 256.421 nRot 3
Heavy Atom Molecular Weight 236.261 nRig 12
Exact Molecular Weight 256.128 nRing 2
Solubility: LogS -6.357 nHRing 0
Solubility: LogP 5.36 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 1 APOL 46.3879
nHD 0 BPOL 37.2401
QED 0.759
Synth 2.317
Natural Product Likeliness -0.302
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.054
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.52
MDCK 0.0000121
BBB 0.033
PPB 0.993587
VDSS 1.519
FU 0.0119845
CYP1A2-inh 0.926
CYP1A2-sub 0.936
CYP2c19-inh 0.799
CYP2c19-sub 0.906
CYP2c9-inh 0.601
CYP2c9-sub 0.86
CYP2d6-inh 0.049
CYP2d6-sub 0.857
CYP3a4-inh 0.476
CYP3a4-sub 0.625
CL 3.908
T12 0.349
hERG 0.104
Ames 0.027
ROA 0.006
SkinSen 0.539
Carcinogencity 0.289
EI 0.994
Respiratory 0.031
NR-Aromatase 0.013
Antiviral No
Prediction 0.637545