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[ CAS No. 2304634-13-5 ] {[proInfo.proName]}

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Chemical Structure| 2304634-13-5
Chemical Structure| 2304634-13-5
Structure of 2304634-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2304634-13-5 ]

CAS No. :2304634-13-5 MDL No. :MFCD25953899
Formula : C9H12BF3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFERHZBESSKOMR-UHFFFAOYSA-N
M.W : 248.01 Pubchem ID :74892362
Synonyms :

Calculated chemistry of [ 2304634-13-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.43
TPSA : 58.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.67 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 2.2 mg/ml ; 0.00888 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.35
Solubility : 11.1 mg/ml ; 0.0446 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 2304634-13-5 ]

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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