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[ CAS No. 58327-75-6 ] 3-Aminothieno[2,3-b]pyridine-2-carboxylic acid

Cat. No.: A463349
Chemical Structure| 58327-75-6
Chemical Structure| 58327-75-6
Structure of 58327-75-6 * Storage: Keep in dark place,Inert atmosphere,2-8°C
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* Storage: Keep in dark place,Inert atmosphere,2-8°C

* Shipping: Normal

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Product Details of [ 58327-75-6 ]

CAS No. :58327-75-6 MDL No. :MFCD03783349
Formula : C8H6N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HGKGNTBBCCWIRD-UHFFFAOYSA-N
M.W : 194.21 Pubchem ID :323535
Synonyms :

Calculated chemistry of [ 58327-75-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.98
TPSA : 104.45 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.382 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0347 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.0 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 58327-75-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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