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[ CAS No. 1049780-58-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1049780-58-6
Chemical Structure| 1049780-58-6
Structure of 1049780-58-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1049780-58-6 ]

CAS No. :1049780-58-6 MDL No. :MFCD07281912
Formula : C17H15BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :FYYVGPJPIJHFCL-UHFFFAOYSA-N
M.W : 359.28 Pubchem ID :16240819
Synonyms :
AUTEN-99;AUTEN-99 hydrobromide;Autophagy Enhancer-99;Autophagy enhancer-99 hydrobromide

Calculated chemistry of [ 1049780-58-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 97.12
TPSA : 45.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 3.67
Log Po/w (SILICOS-IT) : 5.44
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.28
Solubility : 0.00188 mg/ml ; 0.00000523 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00334 mg/ml ; 0.0000093 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000283 mg/ml ; 0.000000789 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.42

Safety of [ 1049780-58-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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