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[ CAS No. 1417567-41-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1417567-41-9
Chemical Structure| 1417567-41-9
Chemical Structure| 1417567-41-9
Structure of 1417567-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1417567-41-9 ]

CAS No. :1417567-41-9 MDL No. :MFCD11856023
Formula : C7H3BrClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :HGPFOMWNRNCDMI-UHFFFAOYSA-N
M.W : 275.45 Pubchem ID :20269852
Synonyms :

Calculated chemistry of [ 1417567-41-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.73
Consensus Log Po/w : 3.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00791 mg/ml ; 0.0000287 mol/l
Class : Moderately soluble
Log S (Ali) : -4.33
Solubility : 0.0128 mg/ml ; 0.0000466 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00889 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1417567-41-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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