1171897-39-4 tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)carbamate

Introduction

CAS No. :	1171897-39-4	MDL No. :	MFCD13195277
Formula :	C16H25BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYXPGPHNPNIEPY-UHFFFAOYSA-N
M.W :	320.19	Pubchem ID :	57416500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.96
TPSA :	69.68 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 :	Yes
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.202 mg/ml ; 0.000631 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.1 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00894 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

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

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