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

Introduction

CAS No. :	882679-40-5	MDL No. :	MFCD11520530
Formula :	C15H21BO4	Boiling Point :	No data available
Linear Structure Formula :	C(CH3)2C(CH3)2O2B(C6H3(CH3)COOCH3)	InChI Key :	HAPIXNBOBZHNCA-UHFFFAOYSA-N
M.W :	276.14	Pubchem ID :	53217136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.16
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0782 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0503 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0096 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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