22131-51-7 5-Amino-3-methylisothiazole-4-carboxylic acid

Introduction

CAS No. :	22131-51-7	MDL No. :	MFCD06376749
Formula :	C5H6N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQBUEVXOULPURO-UHFFFAOYSA-N
M.W :	158.18	Pubchem ID :	152440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.44
TPSA :	104.45 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.37 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.9
Solubility :	0.201 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	32.8 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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