(R)-2-Amino-3-(furan-2-yl)propanoic acid

Introduction

CAS No. :	110772-46-8	MDL No. :	MFCD01860879
Formula :	C7H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXZQHZDTHUUJQJ-ZCFIWIBFSA-N
M.W :	155.15	Pubchem ID :	7009697
Synonyms :		Chemical Name :	(R)-2-Amino-3-(furan-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.77
TPSA :	76.46 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) :	-8.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-2.31
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-2.96
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.51
Solubility :	508.0 mg/ml ; 3.27 mol/l
Class :	Highly soluble
Log S (Ali) :	1.24
Solubility :	2700.0 mg/ml ; 17.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	13.4 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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