89878-14-8|3-(Diethylboryl)pyridine

Introduction

CAS No. :	89878-14-8	MDL No. :	MFCD00012348
Formula :	C9H14BN	Boiling Point :	-
Linear Structure Formula :	NC5H4B(C2H5)2	InChI Key :	OJKBCQOJVMAHDX-UHFFFAOYSA-N
M.W :	147.03	Pubchem ID :	642851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.97
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.183 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.138 mg/ml ; 0.000937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0346 mg/ml ; 0.000236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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