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[ CAS No. 938061-47-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 938061-47-3
Chemical Structure| 938061-47-3
Chemical Structure| 938061-47-3
Structure of 938061-47-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 938061-47-3 ]

CAS No. :938061-47-3 MDL No. :MFCD16610068
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ANRJERWGVMSBRX-UHFFFAOYSA-N
M.W :226.07 Pubchem ID :19804063
Synonyms :

Calculated chemistry of [ 938061-47-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.49
TPSA : 25.02 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0825 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.292 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0121 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 938061-47-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

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