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

Introduction

CAS No. :	1219925-73-1	MDL No. :	MFCD28900679
Formula :	C27H35N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMYJXFUPMPMETB-UHFFFAOYSA-N
M.W :	449.59	Pubchem ID :	45102599
Synonyms :		Chemical Name :	6-(3-(Pyrrolidin-1-yl)propoxy)-2-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)benzo[d]oxazole

Physicochemical Properties

Num. heavy atoms :	33
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 :	139.51
TPSA :	50.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.39
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00152 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.00051 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000351 mg/ml ; 0.0000000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.94

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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