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[ CAS No. 1214345-25-1 ] {[proInfo.proName]}

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Chemical Structure| 1214345-25-1
Chemical Structure| 1214345-25-1
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Product Details of [ 1214345-25-1 ]

CAS No. :1214345-25-1 MDL No. :MFCD13194484
Formula : C8H6BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :ADCZJLDFAFIEPM-UHFFFAOYSA-N
M.W : 255.03 Pubchem ID :73554513
Synonyms :

Calculated chemistry of [ 1214345-25-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 4.63
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0389 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.115 mg/ml ; 0.000451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0138 mg/ml ; 0.000054 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.62

Safety of [ 1214345-25-1 ]

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