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[ CAS No. 1288978-82-4 ] {[proInfo.proName]}

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Chemical Structure| 1288978-82-4
Chemical Structure| 1288978-82-4
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Product Details of [ 1288978-82-4 ]

CAS No. :1288978-82-4 MDL No. :MFCD16996295
Formula : C12H15BFNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UEMDKWBOUAQJJU-UHFFFAOYSA-N
M.W : 267.06 Pubchem ID :71744276
Synonyms :

Calculated chemistry of [ 1288978-82-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.7
TPSA : 64.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.11 mg/ml ; 0.000411 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0379 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0587 mg/ml ; 0.00022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.14

Safety of [ 1288978-82-4 ]

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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