2-(4-(Isopropylsulfonyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1256359-13-3	MDL No. :	MFCD16618963
Formula :	C15H23BO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWBDNARNSLCEFV-UHFFFAOYSA-N
M.W :	310.22	Pubchem ID :	53217101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.63
TPSA :	60.98 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0718 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0397 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00579 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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