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[ CAS No. 1256789-95-3 ] {[proInfo.proName]}

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Chemical Structure| 1256789-95-3
Chemical Structure| 1256789-95-3
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Product Details of [ 1256789-95-3 ]

CAS No. :1256789-95-3 MDL No. :MFCD18257513
Formula : C8H8BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PPTFIKIWCZHYRA-UHFFFAOYSA-N
M.W : 246.06 Pubchem ID :71651133
Synonyms :

Calculated chemistry of [ 1256789-95-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.71
TPSA : 48.42 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.647 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.15 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.201 mg/ml ; 0.000818 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 1256789-95-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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