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[ CAS No. 103-88-8 ] {[proInfo.proName]}

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Chemical Structure| 103-88-8
Chemical Structure| 103-88-8
Structure of 103-88-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103-88-8 ]

CAS No. :103-88-8 MDL No. :MFCD00000092
Formula : C8H8BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MSLICLMCQYQNPK-UHFFFAOYSA-N
M.W : 214.06 Pubchem ID :7683
Synonyms :

Calculated chemistry of [ 103-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.45
TPSA : 29.1 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.281 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.619 mg/ml ; 0.00289 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0486 mg/ml ; 0.000227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 103-88-8 ]

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