1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

Introduction

CAS No. :	792173-99-0	MDL No. :	MFCD06411602
Formula :	C17H13N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKMNUCBQGHFICM-UHFFFAOYSA-N
M.W :	319.32	Pubchem ID :	6604926
Synonyms :	SB334867A free base;SB-334867	Chemical Name :	1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.79
TPSA :	92.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.125 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0823 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000529 mg/ml ; 0.000000166 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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