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[ CAS No. 74840-38-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 74840-38-3
Chemical Structure| 74840-38-3
Structure of 74840-38-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 74840-38-3 ]

CAS No. :74840-38-3 MDL No. :MFCD18642497
Formula : C8H9BrN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HAZCVNCWMFKYJI-UHFFFAOYSA-N
M.W : 277.14 Pubchem ID :12595183
Synonyms :

Calculated chemistry of [ 74840-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.54
TPSA : 77.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.245 mg/ml ; 0.000883 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0777 mg/ml ; 0.00028 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0913 mg/ml ; 0.00033 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 74840-38-3 ]

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:
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