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[ CAS No. 1956366-86-1 ] {[proInfo.proName]}

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Chemical Structure| 1956366-86-1
Chemical Structure| 1956366-86-1
Structure of 1956366-86-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956366-86-1 ]

CAS No. :1956366-86-1 MDL No. :MFCD28016685
Formula : C7H5BrF3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOQFSBONCAURNN-UHFFFAOYSA-N
M.W : 272.02 Pubchem ID :73554949
Synonyms :

Calculated chemistry of [ 1956366-86-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.37
TPSA : 39.19 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.217 mg/ml ; 0.000799 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.599 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0522 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.81

Safety of [ 1956366-86-1 ]

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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