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Product Details of [ 1256806-36-6 ]

CAS No. :1256806-36-6 MDL No. :MFCD18257155
Formula : C10H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANZOUZGYCRVCPT-UHFFFAOYSA-N
M.W : 252.06 Pubchem ID :82572023
Synonyms :

Calculated chemistry of [ 1256806-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.4
TPSA : 50.19 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0736 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.111 mg/ml ; 0.000441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0295 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.4

Safety of [ 1256806-36-6 ]

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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Technical Information

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