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(4-Morpholinophenyl)boronic acid

(4-Morpholinophenyl)boronic acid

CAS No. :186498-02-2MDL No. :MFCD03095169Formula :C10H14BNO3Boiling Point :No data availableLinear Structure Formula :-I

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CAS No. :186498-02-2 Brand :Qitai
Formula :C10H14BNO3 M.W :207.03

Introduction

CAS No. :186498-02-2 MDL No. :MFCD03095169
Formula : C10H14BNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WHDIUBHAKZDSJL-UHFFFAOYSA-N
M.W : 207.03 Pubchem ID :2795359
Synonyms :

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.99
TPSA : 52.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : -1.18
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : -0.68
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.6 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 11.3 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 6.86 mg/ml ; 0.0331 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95
Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram: