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[ CAS No. 885275-14-9 ] {[proInfo.proName]}

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Chemical Structure| 885275-14-9
Chemical Structure| 885275-14-9
Structure of 885275-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885275-14-9 ]

CAS No. :885275-14-9 MDL No. :MFCD05664029
Formula : C10H13BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYPYNFATVZIZSX-UHFFFAOYSA-N
M.W : 273.13 Pubchem ID :45480441
Synonyms :

Calculated chemistry of [ 885275-14-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.18
TPSA : 51.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.348 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.417 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0406 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.37

Safety of [ 885275-14-9 ]

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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