80082-65-1 (2S,3S)-3-Amino-2-methyl-4-oxoazetidine-1-sulfonic acid

Introduction

CAS No. :	80082-65-1	MDL No. :	MFCD08061571
Formula :	C4H8N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISUIVWNWEDIHJD-HRFVKAFMSA-N
M.W :	180.18	Pubchem ID :	133361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.48
TPSA :	109.08 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) :	-9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.04
Log Po/w (XLOGP3) :	-3.59
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-2.36
Consensus Log Po/w :	-1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.37
Solubility :	4230.0 mg/ml ; 23.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	13800.0 mg/ml ; 76.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.15
Solubility :	2530.0 mg/ml ; 14.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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