(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine

Introduction

CAS No. :	138500-88-6	MDL No. :	MFCD06213229
Formula :	C13H20BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FPUVAGQUKWMDKN-UHFFFAOYSA-N
M.W :	233.11	Pubchem ID :	2773208
Synonyms :		Chemical Name :	(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.59
TPSA :	44.48 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.689 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.11 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0208 mg/ml ; 0.0000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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

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