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[ CAS No. 53715-67-6 ] {[proInfo.proName]}

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Chemical Structure| 53715-67-6
Chemical Structure| 53715-67-6
Structure of 53715-67-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53715-67-6 ]

CAS No. :53715-67-6 MDL No. :MFCD00561163
Formula : C9H6BrNS Boiling Point : No data available
Linear Structure Formula :- InChI Key :QCVVLWIDBXNFEO-UHFFFAOYSA-N
M.W : 240.12 Pubchem ID :13546649
Synonyms :

Calculated chemistry of [ 53715-67-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.25
TPSA : 41.13 ?2

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) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.64
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.014 mg/ml ; 0.0000583 mol/l
Class : Moderately soluble
Log S (Ali) : -4.19
Solubility : 0.0154 mg/ml ; 0.0000642 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00513 mg/ml ; 0.0000214 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.29

Safety of [ 53715-67-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:
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