Potassium tri(1H-imidazol-1-yl)hydroborate

Introduction

CAS No. :	98047-23-5	MDL No. :	N/A
Formula :	C9H10BKN6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKOUUQNTWYRPFD-UHFFFAOYSA-N
M.W :	252.13	Pubchem ID :	23674403
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.02
TPSA :	53.46 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 :	Yes
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-2.6
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.3 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (Ali) :	-0.97
Solubility :	26.7 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	7.61 mg/ml ; 0.0302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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