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[ CAS No. 1010422-53-3 ] {[proInfo.proName]}

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Chemical Structure| 1010422-53-3
Chemical Structure| 1010422-53-3
Structure of 1010422-53-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1010422-53-3 ]

CAS No. :1010422-53-3 MDL No. :MFCD18255964
Formula : C7H5BrF3N Boiling Point : -
Linear Structure Formula :- InChI Key :VKKRFOKZVOJQNN-UHFFFAOYSA-N
M.W : 240.02 Pubchem ID :70700828
Synonyms :

Calculated chemistry of [ 1010422-53-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.9
TPSA : 12.89 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 3.48
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0884 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.39 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0167 mg/ml ; 0.0000697 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1010422-53-3 ]

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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