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

Introduction

CAS No. :	34023-49-9	MDL No. :	MFCD00270366
Formula :	C9H11NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALQIUGWFHKQQHV-QMMMGPOBSA-N
M.W :	245.25	Pubchem ID :	15036425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.36
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) :	-9.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.13
Log Po/w (XLOGP3) :	-2.36
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-1.88
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.11
Solubility :	318.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.25
Solubility :	436.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	14.7 mg/ml ; 0.06 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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