(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)methanol

Introduction

CAS No. :	864754-05-2	MDL No. :	MFCD08706011
Formula :	C11H17BO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBPANZFESPGCOB-UHFFFAOYSA-N
M.W :	240.13	Pubchem ID :	17749899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.92
TPSA :	66.93 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.718 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.415 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.19 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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

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