2-((Diphenylboryl)oxy)ethanamine

Introduction

CAS No. :	524-95-8	MDL No. :	MFCD00014823
Formula :	C14H16BNO	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2OB(C6H5)2	InChI Key :	BLZVCIGGICSWIG-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	1598
Synonyms :	2-APB;2-Aminoethoxydiphenyl borate;NSC 17107	Chemical Name :	2-((Diphenylboryl)oxy)ethanamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.37
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.175 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.195 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00158 mg/ml ; 0.00000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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