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[ CAS No. 125096-72-2 ] {[proInfo.proName]}

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Chemical Structure| 125096-72-2
Chemical Structure| 125096-72-2
Structure of 125096-72-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 125096-72-2 ]

CAS No. :125096-72-2 MDL No. :MFCD09738589
Formula : C8H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NVMDCMMESVPNHN-UHFFFAOYSA-N
M.W : 243.49 Pubchem ID :14397530
Synonyms :

Calculated chemistry of [ 125096-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.25
TPSA : 25.78 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0257 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0963 mg/ml ; 0.000396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.8
Solubility : 0.00384 mg/ml ; 0.0000158 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 125096-72-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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