Alternatived Products of [ 533-87-9 ]
Product Details of [ 533-87-9 ]
CAS No. : 533-87-9
MDL No. : MFCD00135596
Formula :
C16 H32 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : N/A
M.W : 304.42 g/mol
Pubchem ID : -
Synonyms :
Calculated chemistry of of [ 533-87-9 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.94
Num. rotatable bonds :
15
Num. H-bond acceptors :
5.0
Num. H-bond donors :
4.0
Molar Refractivity :
84.28
TPSA :
97.99 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) :
-6.4 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.68
Log Po/w (XLOGP3) :
2.47
Log Po/w (WLOGP) :
2.47
Log Po/w (MLOGP) :
1.63
Log Po/w (SILICOS-IT) :
3.23
Consensus Log Po/w :
2.5
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-2.29
Solubility :
1.55 mg/ml ; 0.00509 mol/l
Class :
Soluble
Log S (Ali) :
-4.17
Solubility :
0.0205 mg/ml ; 0.0000673 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-2.88
Solubility :
0.405 mg/ml ; 0.00133 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.27
Application In Synthesis of [ 533-87-9 ]
* 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 [ 533-87-9 ]
Downstream synthetic route of [ 533-87-9 ]
1
[ 533-87-9 ]
[ 2553-17-5 ]
2
[ 533-87-9 ]
(9R,10S)-9,10-Dihydroxy-16-iodo-hexadecanoic acid methyl ester
[ No CAS ]
(9R,10S)-9,10,16-Trihydroxy-hexadecanoic acid (7S,8R)-7,8-dihydroxy-15-methoxycarbonyl-pentadecyl ester
[ No CAS ]
3
[ 533-87-9 ]
(7S,8R)-7,8-Dihydroxy-hexadecanedioic acid
[ No CAS ]
4
[ 533-87-9 ]
[ 22054-13-3 ]
[ 2553-17-5 ]
5
[ 533-87-9 ]
[ 373-49-9 ]
6
[ 533-87-9 ]
[ 1120-25-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: 0.56 g / phosphonium iodide, AcOH
2: 0.51 g / pyridine / 15 h / -5 °C
3: 0.30 g / NaI / acetone / 16 h / Heating
4: 0.26 g / NaBH4 / dimethylformamide / 1 h / 80 °C
5: 0.19 g / conc. H2 SO4 / 6 h / Heating
7
[ 533-87-9 ]
(7S,8R)-7,8-Dibromo-hexadecanedioic acid
[ No CAS ]
8
[ 533-87-9 ]
(7S,8R)-7,8-Dihydroxy-hexadecanedioic acid dimethyl ester
[ No CAS ]
9
[ 533-87-9 ]
[ 2553-17-5 ]
10
[ 533-87-9 ]
[ 2553-17-5 ]
11
[ 533-87-9 ]
[ 22054-13-3 ]
[ 2553-17-5 ]
12
[ 533-87-9 ]
[ 2553-17-5 ]
13
[ 533-87-9 ]
C15 H30 O3
[ No CAS ]