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[ CAS No. 94191-15-8 ] {[proInfo.proName]}

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Chemical Structure| 94191-15-8
Chemical Structure| 94191-15-8
Structure of 94191-15-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 94191-15-8 ]

CAS No. :94191-15-8 MDL No. :MFCD17677024
Formula : C7H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :GQUVXOMKKYDVQY-UHFFFAOYSA-N
M.W : 214.08 Pubchem ID :13220432
Synonyms :

Calculated chemistry of [ 94191-15-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.32
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0417 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0666 mg/ml ; 0.000311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0317 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 94191-15-8 ]

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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