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[ CAS No. 1344459-92-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1344459-92-2
Chemical Structure| 1344459-92-2
Chemical Structure| 1344459-92-2
Structure of 1344459-92-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1344459-92-2 ]

CAS No. :1344459-92-2 MDL No. :MFCD21354252
Formula : C8H7BrFNO Boiling Point : -
Linear Structure Formula :- InChI Key :VKGYVOSAOJCKDK-ZCFIWIBFSA-N
M.W : 232.05 Pubchem ID :130990089
Synonyms :

Calculated chemistry of [ 1344459-92-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 35.25 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.735 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 4.71 mg/ml ; 0.0203 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.134 mg/ml ; 0.000578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 1344459-92-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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