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[ CAS No. 1133115-25-9 ] {[proInfo.proName]}

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Chemical Structure| 1133115-25-9
Chemical Structure| 1133115-25-9
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Product Details of [ 1133115-25-9 ]

CAS No. :1133115-25-9 MDL No. :MFCD11855815
Formula : C7H4BrFN2S Boiling Point : -
Linear Structure Formula :- InChI Key :GWNBVAIZLOCOPQ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :46739314
Synonyms :

Calculated chemistry of [ 1133115-25-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.97
TPSA : 75.11 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.122 mg/ml ; 0.000492 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0377 mg/ml ; 0.000153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.105 mg/ml ; 0.000425 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1133115-25-9 ]

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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