(R)-4-Phenyl-2-(quinolin-2-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	220108-54-3	MDL No. :	MFCD29905059
Formula :	C18H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIFADUQNTPUCKK-KRWDZBQOSA-N
M.W :	274.32	Pubchem ID :	9911952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.79
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0127 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0187 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000705 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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