5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]imidazole

Introduction

CAS No. :	1007206-54-3	MDL No. :	MFCD11054041
Formula :	C13H17BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCWNKNYTHLBIHX-UHFFFAOYSA-N
M.W :	244.10	Pubchem ID :	46738006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.57
TPSA :	47.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.149 mg/ml ; 0.000612 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.192 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00744 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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