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(4-Butoxy-3-chlorophenyl)boronic acid

(4-Butoxy-3-chlorophenyl)boronic acid

CAS No. :480438-55-9MDL No. :MFCD04974064Formula :C10H14BClO3Boiling Point :No data availableLinear Structure Formula :-

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CAS No. :480438-55-9 Brand :Qitai
Formula :C10H14BClO3 M.W :228.48

Introduction

CAS No. :480438-55-9 MDL No. :MFCD04974064
Formula : C10H14BClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AOKJNAVCTPBFPJ-UHFFFAOYSA-N
M.W : 228.48 Pubchem ID :5201211
Synonyms :

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.19
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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.28 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0962 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.127 mg/ml ; 0.000557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22
Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram: