892292-63-6 2-(Methyl(phenyl)amino)-4H-thieno[3,2-d][1,3]thiazin-4-one

Introduction

CAS No. :	892292-63-6	MDL No. :	MFCD22125199
Formula :	C13H10N2OS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MESMPGDSDNSESV-UHFFFAOYSA-N
M.W :	274.36	Pubchem ID :	3243363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.21
TPSA :	89.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0189 mg/ml ; 0.000069 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00306 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00432 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

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

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