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[ CAS No. 1020252-76-9 ] {[proInfo.proName]}

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Chemical Structure| 1020252-76-9
Chemical Structure| 1020252-76-9
Structure of 1020252-76-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1020252-76-9 ]

CAS No. :1020252-76-9 MDL No. :MFCD09972121
Formula : C15H14BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :HTUDBCRKTUDBSQ-UHFFFAOYSA-N
M.W : 304.18 Pubchem ID :46738729
Synonyms :

Calculated chemistry of [ 1020252-76-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.59
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 3.9
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.0146 mg/ml ; 0.0000481 mol/l
Class : Moderately soluble
Log S (Ali) : -4.05
Solubility : 0.0269 mg/ml ; 0.0000884 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.55
Solubility : 0.0000865 mg/ml ; 0.000000284 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1020252-76-9 ]

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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