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[ CAS No. 144584-67-8 ] {[proInfo.proName]}

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Chemical Structure| 144584-67-8
Chemical Structure| 144584-67-8
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Product Details of [ 144584-67-8 ]

CAS No. :144584-67-8 MDL No. :MFCD00070812
Formula : C7H3BrF4 Boiling Point : -
Linear Structure Formula :- InChI Key :VPXCYIIXCVJZKZ-UHFFFAOYSA-N
M.W : 243.00 Pubchem ID :2736320
Synonyms :

Calculated chemistry of [ 144584-67-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.1
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 5.18
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0293 mg/ml ; 0.000121 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.126 mg/ml ; 0.000517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00922 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.64

Safety of [ 144584-67-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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