2-Formylthiophene-4-boronic acid

Introduction

CAS No. :	175592-59-3	MDL No. :	MFCD03002365
Formula :	C5H5BO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCUFJAORCNFWOF-UHFFFAOYSA-N
M.W :	155.97	Pubchem ID :	11084115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.53
TPSA :	85.77 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.1 mg/ml ; 0.0583 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.38 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	50.2 mg/ml ; 0.322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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