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[ CAS No. 1260795-42-3 ]

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Chemical Structure| 1260795-42-3
Chemical Structure| 1260795-42-3
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Product Details of [ 1260795-42-3 ]

CAS No. :1260795-42-3 MDL No. :MFCD16036574
Formula : C9H7BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :243.05 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1260795-42-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.81
TPSA : 43.37 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.478 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.834 mg/ml ; 0.00343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.127 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 1260795-42-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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