3-(Aminosulfonyl)propanoic acid

Introduction

CAS No. :	15441-10-8	MDL No. :	MFCD09971516
Formula :	C3H7NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GORVWJURYPIBBC-UHFFFAOYSA-N
M.W :	153.16	Pubchem ID :	21718767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.98
TPSA :	105.84 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.63
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-1.92
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	-1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.4
Solubility :	383.0 mg/ml ; 2.5 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.14
Solubility :	110.0 mg/ml ; 0.717 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.39
Solubility :	373.0 mg/ml ; 2.43 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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