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[ CAS No. 160313-69-9 ] {[proInfo.proName]}

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Chemical Structure| 160313-69-9
Chemical Structure| 160313-69-9
Structure of 160313-69-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 160313-69-9 ]

CAS No. :160313-69-9 MDL No. :MFCD00673007
Formula : C10H11BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GIGDAWLJINYIFV-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :21729626
Synonyms :

Calculated chemistry of [ 160313-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.19
TPSA : 26.3 ?2

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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0542 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0528 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0183 mg/ml ; 0.0000752 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 160313-69-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
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