(S)-2-Amino-3-(4-boronophenyl)propanoic acid

Introduction

CAS No. :	76410-58-7	MDL No. :	MFCD01075172
Formula :	C9H12BNO4	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4CH2CH(NH2)COOH	InChI Key :	NFIVJOSXJDORSP-QMMMGPOBSA-N
M.W :	209.01	Pubchem ID :	150315
Synonyms :	L-p-Boronophenylalanine	Chemical Name :	(S)-2-Amino-3-(4-boronophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.33
TPSA :	103.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.5
Log Po/w (WLOGP) :	-1.68
Log Po/w (MLOGP) :	-2.79
Log Po/w (SILICOS-IT) :	-1.66
Consensus Log Po/w :	-1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.41
Solubility :	534.0 mg/ml ; 2.55 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1530.0 mg/ml ; 7.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	36.1 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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