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[ CAS No. 1355171-39-9 ]

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3d Animation Molecule Structure of 1355171-39-9
Chemical Structure| 1355171-39-9
Chemical Structure| 1355171-39-9
Structure of 1355171-39-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1355171-39-9 ]

CAS No. :1355171-39-9 MDL No. :MFCD17168278
Formula : C11H9BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :QMDPVCJTYPUFDS-UHFFFAOYSA-N
M.W :285.16 Pubchem ID :71695295
Synonyms :

Calculated chemistry of [ 1355171-39-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.61
TPSA : 54.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 3.84
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 4.49
Consensus Log Po/w : 3.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00928 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00264 mg/ml ; 0.00000924 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00608 mg/ml ; 0.0000213 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 1355171-39-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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