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[ CAS No. 1956376-66-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1956376-66-1
Chemical Structure| 1956376-66-1
Chemical Structure| 1956376-66-1
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Product Details of [ 1956376-66-1 ]

CAS No. :1956376-66-1 MDL No. :MFCD29058856
Formula : C7H5BrClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ROSAHQWALGNGSC-UHFFFAOYSA-N
M.W : 246.49 Pubchem ID :118990100
Synonyms :

Calculated chemistry of [ 1956376-66-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.5
TPSA : 30.71 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.157 mg/ml ; 0.000637 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.26 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0657 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1956376-66-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:
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