Alternatived Products of [ 21414-41-5 ]
Product Details of [ 21414-41-5 ]
CAS No. : 21414-41-5
MDL No. : MFCD08460269
Formula :
C12 H23 NO10 S3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
437.51
Pubchem ID : -
Synonyms :
Calculated chemistry of [ 21414-41-5 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.92
Num. rotatable bonds :
10
Num. H-bond acceptors :
11.0
Num. H-bond donors :
5.0
Molar Refractivity :
94.59
TPSA :
236.07 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-10.44 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.82
Log Po/w (XLOGP3) :
-2.07
Log Po/w (WLOGP) :
0.15
Log Po/w (MLOGP) :
-2.77
Log Po/w (SILICOS-IT) :
-2.77
Consensus Log Po/w :
-1.33
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
3.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
-0.59
Solubility :
113.0 mg/ml ; 0.258 mol/l
Class :
Very soluble
Log S (Ali) :
-2.36
Solubility :
1.91 mg/ml ; 0.00436 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
0.83
Solubility :
2970.0 mg/ml ; 6.79 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
4.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
5.87