(R)-2-Amino-3-sulfopropanoic acid

Introduction

CAS No. :	498-40-8	MDL No. :	MFCD00007524
Formula :	C3H7NO5S	Boiling Point :	-
Linear Structure Formula :	HO3SCH2CH(NH2)COOH	InChI Key :	XVOYSCVBGLVSOL-REOHCLBHSA-N
M.W :	169.16	Pubchem ID :	72886
Synonyms :		Chemical Name :	(R)-2-Amino-3-sulfopropanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	31.55
TPSA :	126.07 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) :	-10.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.88
Log Po/w (XLOGP3) :	-4.48
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-4.14
Log Po/w (SILICOS-IT) :	-2.02
Consensus Log Po/w :	-2.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.13
Solubility :	22900.0 mg/ml ; 135.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.45
Solubility :	47700.0 mg/ml ; 282.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	3430.0 mg/ml ; 20.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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