486422-68-8 4-(Morpholinosulfonyl)phenylboronic acid

Introduction

CAS No. :	486422-68-8	MDL No. :	MFCD06659844
Formula :	C10H14BNO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRRALDPVXKGEEE-UHFFFAOYSA-N
M.W :	271.10	Pubchem ID :	44119546
Synonyms :		Chemical Name :	4-(Morpholinosulfonyl)phenylboronic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.56
TPSA :	95.45 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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-1.3
Log Po/w (SILICOS-IT) :	-1.86
Consensus Log Po/w :	-0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	13.1 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	19.6 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	10.8 mg/ml ; 0.0398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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