2-(2-(2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethanol dihydroc

Introduction

CAS No. :	1825392-15-1	MDL No. :	MFCD28125547
Formula :	C25H35Cl2N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCCYSOYYXOWCJC-UHFFFAOYSA-N
M.W :	544.53	Pubchem ID :	76764700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	155.13
TPSA :	92.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00767 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.06
Solubility :	0.00469 mg/ml ; 0.00000862 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.0000771 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.62

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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