(16E)-11-[2-(1-Pyrrolidinyl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-

Introduction

CAS No. :	937272-79-2	MDL No. :	MFCD22572772
Formula :	C28H32N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWXVIOGONBBTBY-ONEGZZNKSA-N
M.W :	472.58	Pubchem ID :	46216796
Synonyms :	SB1518	Chemical Name :	(16E)-11-[2-(1-Pyrrolidinyl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	142.98
TPSA :	71.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0143 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.084 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.27
Solubility :	0.00000257 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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