1184-90-3|Amino(imino)methanesulfonic acid

Introduction

CAS No. :	1184-90-3	MDL No. :	MFCD19203404
Formula :	CH4N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AOPRFYAPABFRPU-UHFFFAOYSA-N
M.W :	124.12	Pubchem ID :	9877361
Synonyms :		Chemical Name :	Amino(imino)methanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	23.75
TPSA :	112.62 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) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.44
Log Po/w (XLOGP3) :	-1.59
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-2.27
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.46
Solubility :	356.0 mg/ml ; 2.87 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.27
Solubility :	67.2 mg/ml ; 0.542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.08
Solubility :	1490.0 mg/ml ; 12.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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

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