302964-02-9|2-Boc-Aminothiazole-5-carboxylic acid

Introduction

CAS No. :	302964-02-9	MDL No. :	MFCD06796614
Formula :	C9H12N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QNFLEDLPOVONCN-UHFFFAOYSA-N
M.W :	244.27	Pubchem ID :	22271442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.32
TPSA :	116.76 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.13 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0408 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	5.78 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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