2-(Pyridin-2-yl)-4H-benzo[e][1,3]thiazin-4-one

Introduction

CAS No. :	99420-15-2	MDL No. :	MFCD19690951
Formula :	C13H8N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBAKVEWPYUIGHN-UHFFFAOYSA-N
M.W :	240.28	Pubchem ID :	9837640
Synonyms :		Chemical Name :	2-(Pyridin-2-yl)-4H-benzo[e][1,3]thiazin-4-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.12
TPSA :	71.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0502 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0319 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000862 mg/ml ; 0.00000359 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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