5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazol-2-amine

Introduction

CAS No. :	1224844-66-9	MDL No. :	MFCD13182075
Formula :	C13H17BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAFVXRPBLZCHKP-UHFFFAOYSA-N
M.W :	260.10	Pubchem ID :	46199575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.89
TPSA :	70.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.147 mg/ml ; 0.000563 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0781 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0181 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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