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[ CAS No. 1256834-38-4 ] {[proInfo.proName]}

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Chemical Structure| 1256834-38-4
Chemical Structure| 1256834-38-4
Structure of 1256834-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1256834-38-4 ]

CAS No. :1256834-38-4 MDL No. :MFCD13193413
Formula : C9H6BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :BDWQNHVRFGFSJL-UHFFFAOYSA-N
M.W : 257.51 Pubchem ID :71748464
Synonyms :

Calculated chemistry of [ 1256834-38-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.86
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.026 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.058 mg/ml ; 0.000225 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.81
Solubility : 0.00396 mg/ml ; 0.0000154 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.69

Safety of [ 1256834-38-4 ]

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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