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[ CAS No. 871231-40-2 ] {[proInfo.proName]}

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Chemical Structure| 871231-40-2
Chemical Structure| 871231-40-2
Structure of 871231-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 871231-40-2 ]

CAS No. :871231-40-2 MDL No. :MFCD07784364
Formula : C5H5BF3KS Boiling Point : -
Linear Structure Formula :- InChI Key :SLHDDEQSKNIZEL-UHFFFAOYSA-N
M.W : 204.06 Pubchem ID :23682238
Synonyms :

Calculated chemistry of [ 871231-40-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.0
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0491 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0296 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.241 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.55

Safety of [ 871231-40-2 ]

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:
Same Skeleton Products
Historical Records

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[ 871231-40-2 ]

Organoboron

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Aromatic Heterocycles

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