6-Phenoxybenzo[d]thiazol-2-amine

Introduction

CAS No. :	65948-19-8	MDL No. :	MFCD02765687
Formula :	C13H10N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGCIBKULIKCGAH-UHFFFAOYSA-N
M.W :	242.30	Pubchem ID :	2344996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.54
TPSA :	76.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0106 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00132 mg/ml ; 0.00000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00323 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.47

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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