845885-86-1 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

Introduction

CAS No. :	845885-86-1	MDL No. :	MFCD03425979
Formula :	C10H14BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMEKTOQBDDVVBE-UHFFFAOYSA-N
M.W :	191.04	Pubchem ID :	2794717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.57
TPSA :	31.35 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.755 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.64 mg/ml ; 0.00857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.138 mg/ml ; 0.000721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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