10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine

Introduction

CAS No. :	3159-07-7	MDL No. :	MFCD00901197
Formula :	C13H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTERDTBXBYNZIS-UHFFFAOYSA-N
M.W :	227.28	Pubchem ID :	374829
Synonyms :		Chemical Name :	10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine

Physicochemical Properties

Num. heavy atoms :	16
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 :	67.71
TPSA :	54.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0531 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.045 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00129 mg/ml ; 0.00000569 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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