6-(3-(Pyrrolidin-1-yl)propoxy)-2-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)benzo[d]oxazole dihydrochlori

Introduction

CAS No. :	1345675-25-3	MDL No. :	MFCD29472225
Formula :	C27H37Cl2N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQOUZINBHKWGGM-UHFFFAOYSA-N
M.W :	522.51	Pubchem ID :	72698607
Synonyms :	E6446 dihydrochloride	Chemical Name :	6-(3-(Pyrrolidin-1-yl)propoxy)-2-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)benzo[d]oxazole dihydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.52
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	153.44
TPSA :	50.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.73
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.91
Solubility :	0.0000642 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.000013 mg/ml ; 0.0000000248 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000408 mg/ml ; 0.0000000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.1

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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