Thieno[3,2-b]thiophen-2-ylboronic acid

Introduction

CAS No. :	160032-40-6	MDL No. :	MFCD08059468
Formula :	C6H5BO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVQAASIVXYZXFF-UHFFFAOYSA-N
M.W :	184.04	Pubchem ID :	10035286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.53
TPSA :	96.94 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.592 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.0924 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.78 mg/ml ; 0.0314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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

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