Alternatived Products of [ 110505-76-5 ]
Product Details of [ 110505-76-5 ]
CAS No. : 110505-76-5
MDL No. : MFCD28343180
Formula :
C17 H19 N5 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CMTVBCOBYCGDJR-LSCFUAHRSA-N
M.W :
373.36
Pubchem ID : 10044853
Synonyms :
Calculated chemistry of [ 110505-76-5 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
15
Fraction Csp3 :
0.35
Num. rotatable bonds :
5
Num. H-bond acceptors :
8.0
Num. H-bond donors :
5.0
Molar Refractivity :
94.09
TPSA :
145.78 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.05 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.81
Log Po/w (XLOGP3) :
0.75
Log Po/w (WLOGP) :
-0.91
Log Po/w (MLOGP) :
-1.61
Log Po/w (SILICOS-IT) :
-1.09
Consensus Log Po/w :
-0.21
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.71
Solubility :
0.731 mg/ml ; 0.00196 mol/l
Class :
Soluble
Log S (Ali) :
-3.39
Solubility :
0.152 mg/ml ; 0.000407 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.29
Solubility :
1.91 mg/ml ; 0.00512 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.17
Safety of [ 110505-76-5 ]