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[ CAS No. 25218-99-9 ] {[proInfo.proName]}

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Chemical Structure| 25218-99-9
Chemical Structure| 25218-99-9
Structure of 25218-99-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25218-99-9 ]

CAS No. :25218-99-9 MDL No. :MFCD00234277
Formula : C7H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :AZKOTMZRXXAOOB-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :10353221
Synonyms :

Calculated chemistry of [ 25218-99-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.25
TPSA : 41.99 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 1.03 mg/ml ; 0.00478 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.87 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.115 mg/ml ; 0.000535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 25218-99-9 ]

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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