Alternatived Products of [ 16373-93-6 ]
Product Details of [ 16373-93-6 ]
CAS No. : 16373-93-6
MDL No. : MFCD00149364
Formula :
C10 H15 N5 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WZJWHIMNXWKNTO-VWZUFWLJSA-N
M.W :
269.26
Pubchem ID : 9549172
Synonyms :
2′-Deoxyadenosine (hydrate)
Chemical Name : (2R,3S,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol hydrate
Calculated chemistry of [ 16373-93-6 ]
Physicochemical Properties
Num. heavy atoms :
19
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.5
Num. rotatable bonds :
2
Num. H-bond acceptors :
7.0
Num. H-bond donors :
4.0
Molar Refractivity :
64.56
TPSA :
128.54 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) :
-8.67 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.06
Log Po/w (XLOGP3) :
-1.02
Log Po/w (WLOGP) :
-1.33
Log Po/w (MLOGP) :
-2.32
Log Po/w (SILICOS-IT) :
-1.48
Consensus Log Po/w :
-1.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.09
Solubility :
22.1 mg/ml ; 0.0822 mol/l
Class :
Very soluble
Log S (Ali) :
-1.19
Solubility :
17.3 mg/ml ; 0.0643 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-0.4
Solubility :
107.0 mg/ml ; 0.398 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
3.71
Safety of [ 16373-93-6 ]
Signal Word: Warning
Class:
Precautionary Statements: P301+P312
UN#:
Hazard Statements: H302
Packing Group:
GHS Pictogram: