Chemoinformaics analysis of BUTYL OCTADECYL SULFITE


Molecular Weight 390.674 nRot 22
Heavy Atom Molecular Weight 344.306 nRig 1
Exact Molecular Weight 390.317 nRing 0
Solubility: LogS 0.111 nHRing 0
Solubility: LogP 0.945 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 72.7185
nHD 0 BPOL 54.1775
QED 0.543
Synth 1.744
Natural Product Likeliness 0.484
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.019
HIA 0.011
CACO-2 -4.807
MDCK 0.000260239
BBB 0.887
PPB 0.431131
VDSS 0.245
FU 0.630338
CYP1A2-inh 0.029
CYP1A2-sub 0.23
CYP2c19-inh 0.027
CYP2c19-sub 0.136
CYP2c9-inh 0.006
CYP2c9-sub 0.93
CYP2d6-inh 0.013
CYP2d6-sub 0.24
CYP3a4-inh 0.009
CYP3a4-sub 0.045
CL 7.386
T12 0.832
hERG 0.009
Ames 0.011
ROA 0.154
SkinSen 0.213
Carcinogencity 0.11
EI 0.993
Respiratory 0.046
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.682683