11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine

Introduction

CAS No. :	5747-48-8	MDL No. :	MFCD09835366
Formula :	C17H17N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLOAJISUHPIQOX-UHFFFAOYSA-N
M.W :	295.40	Pubchem ID :	11369918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.23
TPSA :	52.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0726 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.16 mg/ml ; 0.00054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000449 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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