Alternatived Products of [ 30578-37-1 ]
Product Details of [ 30578-37-1 ]
CAS No. : 30578-37-1
MDL No. : MFCD00865972
Formula :
C12 H15 N3 O5 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZEASXVYVFFXULL-UHFFFAOYSA-N
M.W :
313.33
Pubchem ID : 71926
Synonyms :
Amezinium metilsulfate;Lu-1631;Risumic;Regulton;methylsulfate;Amezinium
Calculated chemistry of [ 30578-37-1 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.17
Num. rotatable bonds :
3
Num. H-bond acceptors :
6.0
Num. H-bond donors :
1.0
Molar Refractivity :
75.49
TPSA :
126.83 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) :
-7.51 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-3.97
Log Po/w (XLOGP3) :
0.99
Log Po/w (WLOGP) :
1.13
Log Po/w (MLOGP) :
0.42
Log Po/w (SILICOS-IT) :
0.91
Consensus Log Po/w :
-0.11
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.63
Solubility :
0.732 mg/ml ; 0.00234 mol/l
Class :
Soluble
Log S (Ali) :
-3.24
Solubility :
0.179 mg/ml ; 0.000573 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.12
Solubility :
0.237 mg/ml ; 0.000755 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.72
Safety of [ 30578-37-1 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: