Thiophene-3-boronic acid, pinacol ester

Introduction

CAS No. :	214360-70-0	MDL No. :	MFCD05663893
Formula :	C10H15BO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQXQOBAEDQBINI-UHFFFAOYSA-N
M.W :	210.10	Pubchem ID :	2760597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.8
TPSA :	46.7 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.224 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.127 mg/ml ; 0.000603 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.112 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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