2-Chlorodibenzo[b,f][1,4]thiazepin-11(10H)-one

Introduction

CAS No. :	3159-04-4	MDL No. :	MFCD22495113
Formula :	C13H8ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHOLKGDSZJQEEB-UHFFFAOYSA-N
M.W :	261.73	Pubchem ID :	12998415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	72.72
TPSA :	54.4 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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0162 mg/ml ; 0.0000618 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0115 mg/ml ; 0.000044 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000365 mg/ml ; 0.00000139 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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