2-Methoxyethyl 2-aminobenzo[d]thiazole-6-carboxylate

Introduction

CAS No. :	436088-66-3	MDL No. :	MFCD02609568
Formula :	C11H12N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRZNIAFAHGDVEJ-UHFFFAOYSA-N
M.W :	252.29	Pubchem ID :	3147262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.0
TPSA :	102.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.691 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0774 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.145 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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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