Alternatived Products of [ 804-30-8 ]
Product Details of [ 804-30-8 ]
CAS No. : 804-30-8
MDL No. : MFCD00867383
Formula :
C17 H26 N4 O3 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : JTLXCMOFVBXEKD-FOWTUZBSSA-N
M.W :
398.54
Pubchem ID : 3002119
Synonyms :
Thiamine Tetrahydrofurfuryl Disulfide;TTFD;Tetrahydrofurfuryl thiamine disulfide;EINECS 212-357-1;Linamin;Judolor;Fursultiamin
Calculated chemistry of [ 804-30-8 ]
Physicochemical Properties
Num. heavy atoms :
26
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.59
Num. rotatable bonds :
10
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
107.57
TPSA :
152.17 Ų
Pharmacokinetics
GI absorption :
Low
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) :
-8.29 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.44
Log Po/w (XLOGP3) :
0.62
Log Po/w (WLOGP) :
2.36
Log Po/w (MLOGP) :
0.57
Log Po/w (SILICOS-IT) :
2.01
Consensus Log Po/w :
1.6
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.21
Solubility :
2.44 mg/ml ; 0.00613 mol/l
Class :
Soluble
Log S (Ali) :
-3.39
Solubility :
0.162 mg/ml ; 0.000407 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.25
Solubility :
0.224 mg/ml ; 0.000561 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.4
Application In Synthesis of [ 804-30-8 ]
* 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 [ 804-30-8 ]
1
[ 67-03-8 ]
[ 804-30-8 ]
Yield Reaction Conditions Operation in experiment
Rk. m. L-Cystein fuehrt zu Thiamin (Thiolform) u. L-Cystein-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1734);
Rk. m. N-Acetyl-L-cystein fuehrt zu Thiamin u. N-Acetyl-L-cystein-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1738);
Rk. m. Glutathion fuehrt zu Thiamin u. Glutathion-tetrahydrofurfuryl-disulfid: kinet. Parameter (S.1738);
Yield Reaction Conditions Operation in experiment
Thiamin, S-Tetrahydrofurfurylisothioharnstofftetrathionat;
Thiaminchlorid*HCl, Tetrahydrofurfurylthiocyanat, CH2O;
Yield Reaction Conditions Operation in experiment
[spraying powder]
[spraying powder] fursultiamine: 5 g sucrose: 35 g corn starch: 30 g L-HPC: 30 g