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[ CAS No. 1807181-56-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1807181-56-1
Chemical Structure| 1807181-56-1
Chemical Structure| 1807181-56-1
Structure of 1807181-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1807181-56-1 ]

CAS No. :1807181-56-1 MDL No. :MFCD28784594
Formula : C7H3Br2FO Boiling Point : -
Linear Structure Formula :- InChI Key :XBYJXJKDBNPTPI-UHFFFAOYSA-N
M.W : 281.91 Pubchem ID :118818452
Synonyms :

Calculated chemistry of [ 1807181-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.19
TPSA : 17.07 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) : 2.04
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0521 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.365 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0133 mg/ml ; 0.0000472 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.49

Safety of [ 1807181-56-1 ]

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