2-Acrylamido-2-methyl-1-propanesulfonic acid

Introduction

CAS No. :	15214-89-8	MDL No. :	MFCD00007522
Formula :	C7H13NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHZPRMZZQOIPDS-UHFFFAOYSA-N
M.W :	207.25	Pubchem ID :	65360
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.86
TPSA :	91.85 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	56.8 mg/ml ; 0.274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	16.6 mg/ml ; 0.0801 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	25.4 mg/ml ; 0.123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302+H332-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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