1,2-bis(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethane tetrahydrochloride

Introduction

CAS No. :	1923194-81-3	MDL No. :	MFCD28125548
Formula :	C40H48Cl4N6O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKXLSRBGMPZLNK-UHFFFAOYSA-N
M.W :	850.79	Pubchem ID :	76764702
Synonyms :

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.35
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	253.4
TPSA :	106.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.63
Log Po/w (WLOGP) :	7.66
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	6.95
Consensus Log Po/w :	5.84

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.15
Solubility :	0.0000000596 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.75
Solubility :	0.0000000152 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.8
Solubility :	0.0000000013 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.94

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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