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[ CAS No. 287917-96-8 ] {[proInfo.proName]}

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Chemical Structure| 287917-96-8
Chemical Structure| 287917-96-8
Structure of 287917-96-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 287917-96-8 ]

CAS No. :287917-96-8 MDL No. :MFCD00103235
Formula : C5H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :KGIYMMPLYIITLL-UHFFFAOYSA-N
M.W : 189.01 Pubchem ID :2735595
Synonyms :

Calculated chemistry of [ 287917-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.58
TPSA : 34.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.92 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 17.6 mg/ml ; 0.0931 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.75 mg/ml ; 0.0251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 287917-96-8 ]

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