4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbaldehyde

Introduction

CAS No. :	881381-12-0	MDL No. :	MFCD12756464
Formula :	C11H15BO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWTLMECTLHOTSN-UHFFFAOYSA-N
M.W :	238.11	Pubchem ID :	46739783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.18
TPSA :	63.77 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.29 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.104 mg/ml ; 0.000436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.143 mg/ml ; 0.000601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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

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