1393822-96-2 Lithium trihydroxy(pyridin-2-yl)borate

Introduction

CAS No. :	1393822-96-2	MDL No. :	MFCD16872059
Formula :	C5H7BLiNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNDMBPNLZOETGU-UHFFFAOYSA-N
M.W :	146.87	Pubchem ID :	56973064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.28
TPSA :	73.58 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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-1.8
Log Po/w (MLOGP) :	-2.24
Log Po/w (SILICOS-IT) :	-1.83
Consensus Log Po/w :	-1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	32.1 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	59.7 mg/ml ; 0.407 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.32
Solubility :	70.8 mg/ml ; 0.482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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