Alternatived Products of [ 59697-06-2 ]
Product Details of [ 59697-06-2 ]
CAS No. : 59697-06-2
MDL No. : MFCD23160727
Formula :
C13 H24 N4 O3 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MAMSPDKEMJALRZ-UHFFFAOYSA-N
M.W :
316.42
Pubchem ID : 12296653
Synonyms :
Calculated chemistry of [ 59697-06-2 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.85
Num. rotatable bonds :
7
Num. H-bond acceptors :
6.0
Num. H-bond donors :
2.0
Molar Refractivity :
84.97
TPSA :
107.98 Ų
Pharmacokinetics
GI absorption :
High
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) :
-6.93 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.88
Log Po/w (XLOGP3) :
1.83
Log Po/w (WLOGP) :
0.12
Log Po/w (MLOGP) :
-0.36
Log Po/w (SILICOS-IT) :
1.77
Consensus Log Po/w :
1.25
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.67
Solubility :
0.678 mg/ml ; 0.00214 mol/l
Class :
Soluble
Log S (Ali) :
-3.72
Solubility :
0.0606 mg/ml ; 0.000192 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.38
Solubility :
1.33 mg/ml ; 0.00422 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
4.22