Alternatived Products of [ 41468-25-1 ]
Product Details of [ 41468-25-1 ]
CAS No. : 41468-25-1
MDL No. : MFCD00149414
Formula :
C8 H12 NO7 P
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CEEQUQSGVRRXQI-UHFFFAOYSA-N
M.W :
265.16
Pubchem ID : 38882
Synonyms :
Pyridoxal 5'-phosphate monohydrate;Pyridoxal phosphate monohydrate;Pyridoxal 5-phosphate monohydrate
Calculated chemistry of [ 41468-25-1 ]
Physicochemical Properties
Num. heavy atoms :
17
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.25
Num. rotatable bonds :
4
Num. H-bond acceptors :
8.0
Num. H-bond donors :
4.0
Molar Refractivity :
56.7
TPSA :
135.99 Ų
Pharmacokinetics
GI absorption :
High
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) :
-9.01 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-0.01
Log Po/w (XLOGP3) :
-1.54
Log Po/w (WLOGP) :
0.3
Log Po/w (MLOGP) :
-2.69
Log Po/w (SILICOS-IT) :
0.21
Consensus Log Po/w :
-0.75
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-0.51
Solubility :
81.8 mg/ml ; 0.308 mol/l
Class :
Very soluble
Log S (Ali) :
-0.81
Solubility :
41.2 mg/ml ; 0.155 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-0.81
Solubility :
41.5 mg/ml ; 0.157 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.53
Application In Synthesis of [ 41468-25-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 41468-25-1 ]
1
[ 853645-22-4 ]
[ 2582-30-1 ]
[ 6928-12-7 ]
Yield Reaction Conditions Operation in experiment
In methanol; water at 20℃; for 30h;
2
[ 853645-22-4 ]
[ 107-15-3 ]
[ 757151-22-7 ]
Yield Reaction Conditions Operation in experiment
72%
In methanol at 18 - 20℃;
Reference:
[1]Location in patent: experimental part
Hazari, Puja Panwar; Pandey, Anand Kumar; Chaturvedi, Shubhra; Tiwari, Anjani Kumar; Chandna, Sudhir; Dwarakanath, Bilikere Srinivasarao; Mishra, Anil Kumar
[Chemical Biology and Drug Design, 2012, vol. 79, # 2, p. 223 - 234]
3
[ 853645-22-4 ]
[ 81677-62-5 ]
[ 1357081-29-8 ]
Yield Reaction Conditions Operation in experiment
82%
In methanol at 18 - 20℃;
Reference:
[1]Location in patent: experimental part
Hazari, Puja Panwar; Pandey, Anand Kumar; Chaturvedi, Shubhra; Tiwari, Anjani Kumar; Chandna, Sudhir; Dwarakanath, Bilikere Srinivasarao; Mishra, Anil Kumar
[Chemical Biology and Drug Design, 2012, vol. 79, # 2, p. 223 - 234]
4
[ 853645-22-4 ]
[ CAS Unavailable ]
[ 107-15-3 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
In methanol soln. of Mn(CH3COO)2*4H2O (1 mmol) and NH2CH2CH2NH2 (1 mmol) added to soln. of OCHC5HN(CH3)(OH)(CH2OPO3H2)*H2O (2 mmol), refluxed for 3 h; ppt. filtered off, washed with MeOH, dried in vac.; elem. anal.;