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[ CAS No. 101426-31-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 101426-31-7
Chemical Structure| 101426-31-7
Chemical Structure| 101426-31-7
Structure of 101426-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101426-31-7 ]

CAS No. :101426-31-7 MDL No. :MFCD09032915
Formula : C16H27NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RUOLKIITSCGKJQ-UHFFFAOYSA-N
M.W :297.46 Pubchem ID :44182035
Synonyms :

Calculated chemistry of [ 101426-31-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 12
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.21
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 5.5
Log Po/w (WLOGP) : 4.68
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 6.1
Consensus Log Po/w : 4.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00853 mg/ml ; 0.0000287 mol/l
Class : Moderately soluble
Log S (Ali) : -6.67
Solubility : 0.0000629 mg/ml ; 0.000000212 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000476 mg/ml ; 0.0000016 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.29

Safety of [ 101426-31-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 101426-31-7 ]

* 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 [ 101426-31-7 ]

[ 101426-31-7 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
5-(2-Hydroxy-aethyl)-4-methyl-thiazol, Decansaeure (Toluol; 145grad);
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