Chemoinformaics analysis of BUTYL DODECYL SULFITE


Molecular Weight 306.512 nRot 16
Heavy Atom Molecular Weight 272.24 nRig 6
Exact Molecular Weight 306.223 nRing 0
Solubility: LogS -1.699 nHRing 0
Solubility: LogP 2.206 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 54.697
nHD 0 BPOL 42.139
QED 0.686
Synth 4.389
Natural Product Likeliness 1.631
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.927
HIA 0.327
CACO-2 -4.803
MDCK 0.000315697
BBB 0.481
PPB 0.280532
VDSS 1.925
FU 0.630789
CYP1A2-inh 0.034
CYP1A2-sub 0.449
CYP2c19-inh 0.026
CYP2c19-sub 0.924
CYP2c9-inh 0.006
CYP2c9-sub 0.146
CYP2d6-inh 0.082
CYP2d6-sub 0.85
CYP3a4-inh 0.006
CYP3a4-sub 0.823
CL 14.79
T12 0.708
hERG 0.042
Ames 0.011
ROA 0.085
SkinSen 0.451
Carcinogencity 0.068
EI 0.012
Respiratory 0.882
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.707893