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[ CAS No. 156635-88-0 ] {[proInfo.proName]}

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Chemical Structure| 156635-88-0
Chemical Structure| 156635-88-0
Structure of 156635-88-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 156635-88-0 ]

CAS No. :156635-88-0 MDL No. :MFCD16295234
Formula : C13H11BF2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YWUHRGQYLQMLHW-UHFFFAOYSA-N
M.W : 264.03 Pubchem ID :54758874
Synonyms :

Calculated chemistry of [ 156635-88-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.16
TPSA : 49.69 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.149 mg/ml ; 0.000564 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.175 mg/ml ; 0.000663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.51
Solubility : 0.00814 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 156635-88-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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