1268683-45-9 (5-(Hydroxymethyl)thiophen-3-yl)boronic acid

Introduction

CAS No. :	1268683-45-9	MDL No. :	MFCD21363061
Formula :	C5H7BO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSCBULRYCWLXQG-UHFFFAOYSA-N
M.W :	157.98	Pubchem ID :	58314156
Synonyms :		Chemical Name :	(5-(Hydroxymethyl)thiophen-3-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.27
TPSA :	88.93 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	22.7 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	13.6 mg/ml ; 0.0859 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	66.8 mg/ml ; 0.423 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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