10H-Benzo[b]pyrido[2,3-e][1,4]thiazine

Introduction

CAS No. :	261-96-1	MDL No. :	MFCD00160449
Formula :	C11H8N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKDZROJJLPDLDO-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	67496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.84
TPSA :	50.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0599 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0522 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00398 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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