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[ CAS No. 1713240-89-1 ] {[proInfo.proName]}

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Chemical Structure| 1713240-89-1
Chemical Structure| 1713240-89-1
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Product Details of [ 1713240-89-1 ]

CAS No. :1713240-89-1 MDL No. :MFCD29921328
Formula : C9H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :MQVFPKGAAGLDDB-UHFFFAOYSA-N
M.W : 226.05 Pubchem ID :96536637
Synonyms :

Calculated chemistry of [ 1713240-89-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.4
TPSA : 12.89 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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0416 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.275 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00327 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 1713240-89-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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