11-Chlorodibenzo[b,f][1,4]thiazepine

Introduction

CAS No. :	13745-86-3	MDL No. :	MFCD07782128
Formula :	C13H8ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFOZNNFYECYUQB-UHFFFAOYSA-N
M.W :	245.73	Pubchem ID :	10586481
Synonyms :

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 :	0.0
Molar Refractivity :	72.38
TPSA :	37.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0066 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00478 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000274 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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