Alternatived Products of [ 4033-27-6 ]
Product Details of [ 4033-27-6 ]
CAS No. : 4033-27-6
MDL No. : MFCD00083619
Formula :
C19 H21 N7 O6
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OZRNSSUDZOLUSN-LBPRGKRZSA-N
M.W :
443.41
Pubchem ID : 135398604
Synonyms :
NSC 165989
Chemical Name : (S)-2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid
Calculated chemistry of [ 4033-27-6 ]
Physicochemical Properties
Num. heavy atoms :
32
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.26
Num. rotatable bonds :
10
Num. H-bond acceptors :
8.0
Num. H-bond donors :
7.0
Molar Refractivity :
121.33
TPSA :
211.89 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) :
-9.62 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.1
Log Po/w (XLOGP3) :
-0.87
Log Po/w (WLOGP) :
-1.13
Log Po/w (MLOGP) :
-0.92
Log Po/w (SILICOS-IT) :
0.46
Consensus Log Po/w :
-0.47
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
-1.66
Solubility :
9.73 mg/ml ; 0.022 mol/l
Class :
Very soluble
Log S (Ali) :
-3.1
Solubility :
0.354 mg/ml ; 0.000798 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.3
Solubility :
0.0223 mg/ml ; 0.0000502 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.06
Application In Synthesis of [ 4033-27-6 ]
* 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.
Upstream synthesis route of [ 4033-27-6 ]
Downstream synthetic route of [ 4033-27-6 ]
1
[ 4033-27-6 ]
[ 135-16-0 ]
Reference:
[1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985, p. 1349 - 1354
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985, p. 1349 - 1354
[3] Antimicrobial Agents and Chemotherapy, 1995, vol. 39, # 9, p. 1920 - 1924
1
[ 4033-27-6 ]
[ 135-16-0 ]
2
[ 4271-30-1 ]
2-amino-6-hydroxymethyl-7,8-dihydro-3<i>H</i>-pteridin-6-one
[ No CAS ]
[ 4033-27-6 ]
Reference:
[1],1959,vol. 18,p. 19
Journal of Biological Chemistry,1961,vol. 236,p. 2534,2541
[2]Biochimica et Biophysica Acta,1961,vol. 52,p. 467,468
3
[ 2280-44-6 ]
[ 73-40-5 ]
[ 4271-30-1 ]
[ 4033-27-6 ]
4
[ 3545-84-4 ]
[ 4271-30-1 ]
[ 4033-27-6 ]