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[ CAS No. 72459-45-1 ] {[proInfo.proName]}

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Chemical Structure| 72459-45-1
Chemical Structure| 72459-45-1
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Product Details of [ 72459-45-1 ]

CAS No. :72459-45-1 MDL No. :MFCD13396249
Formula : C10H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OXQPWBLBKUIDOU-UHFFFAOYSA-N
M.W : 237.10 Pubchem ID :13269319
Synonyms :

Calculated chemistry of [ 72459-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.68
TPSA : 17.82 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.134 mg/ml ; 0.000566 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.18 mg/ml ; 0.00499 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0153 mg/ml ; 0.0000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 72459-45-1 ]

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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