Chemoinformaics analysis of [(1-Butylnonyl)oxy](isopropyl)dimethylsilane


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -5.166 nHRing 0
Solubility: LogP 3.977 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.663
Synth 4.22
Natural Product Likeliness 3.494
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.008
HIA 0.081
CACO-2 -4.44
MDCK 0.000023
BBB 0.551
PPB 0.921796
VDSS 2.157
FU 0.0267958
CYP1A2-inh 0.143
CYP1A2-sub 0.707
CYP2c19-inh 0.403
CYP2c19-sub 0.881
CYP2c9-inh 0.344
CYP2c9-sub 0.852
CYP2d6-inh 0.214
CYP2d6-sub 0.233
CYP3a4-inh 0.759
CYP3a4-sub 0.431
CL 4.883
T12 0.329
hERG 0.024
Ames 0.004
ROA 0.03
SkinSen 0.715
Carcinogencity 0.053
EI 0.85
Respiratory 0.029
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.821984