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[ CAS No. 1025423-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1025423-95-3
Chemical Structure| 1025423-95-3
Structure of 1025423-95-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1025423-95-3 ]

CAS No. :1025423-95-3 MDL No. :MFCD26045226
Formula : C8H12BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PRTZQGUEQQHXPC-UHFFFAOYSA-N
M.W :234.09 Pubchem ID :74787744
Synonyms :

Calculated chemistry of [ 1025423-95-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.1
TPSA : 52.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.466 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.611 mg/ml ; 0.00261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.97 mg/ml ; 0.00841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 1025423-95-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1025423-95-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1025423-95-3 ]
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