2-Morpholinobenzo[d]thiazol-5-amine

Introduction

CAS No. :	1781932-13-5	MDL No. :	N/A
Formula :	C11H13N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXFDUONXKMIABE-UHFFFAOYSA-N
M.W :	235.31	Pubchem ID :	82373393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.75
TPSA :	79.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.399 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.2 mg/ml ; 0.00085 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.37 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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

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