Methyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Introduction

CAS No. :	334018-52-9	MDL No. :	MFCD06659928
Formula :	C14H18BClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SPVAFOQLYCMOAO-UHFFFAOYSA-N
M.W :	296.55	Pubchem ID :	22493932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.21
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.043 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.029 mg/ml ; 0.000098 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0062 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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