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[ CAS No. 860734-28-7 ] {[proInfo.proName]}

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Chemical Structure| 860734-28-7
Chemical Structure| 860734-28-7
Structure of 860734-28-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 860734-28-7 ]

CAS No. :860734-28-7 MDL No. :MFCD22494929
Formula : C8H8BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RVMCUIFFXJLYHP-UHFFFAOYSA-N
M.W : 246.06 Pubchem ID :70700257
Synonyms :

Calculated chemistry of [ 860734-28-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.42
TPSA : 55.05 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.116 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0629 mg/ml ; 0.000256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.174 mg/ml ; 0.000706 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 860734-28-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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