3-Thiopheneboronic acid

Introduction

CAS No. :	6165-69-1	MDL No. :	MFCD00151851
Formula :	C4H5BO2S	Boiling Point :	-
Linear Structure Formula :	SC4H3B(OH)2	InChI Key :	-
M.W :	127.96	Pubchem ID :	-
Synonyms :		Chemical Name :	3-Thiopheneboronic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.14
TPSA :	68.7 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.7 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.84 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	38.8 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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