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[ CAS No. 717843-55-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 717843-55-5
Chemical Structure| 717843-55-5
Chemical Structure| 717843-55-5
Structure of 717843-55-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 717843-55-5 ]

CAS No. :717843-55-5 MDL No. :MFCD09835265
Formula : C8H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :UHQQSDAMSSVOQU-UHFFFAOYSA-N
M.W : 216.08 Pubchem ID :21952727
Synonyms :

Calculated chemistry of [ 717843-55-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.04
TPSA : 22.12 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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.164 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.371 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0772 mg/ml ; 0.000357 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 717843-55-5 ]

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:
Same Skeleton Products
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