2-[(4R)-4,5-Dihydro-4-(phenylmethyl)-2-oxazolyl]pyridine

Introduction

CAS No. :	1108603-35-5	MDL No. :	MFCD30541660
Formula :	C15H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDASQLQVBBTNJT-CYBMUJFWSA-N
M.W :	238.28	Pubchem ID :	25147664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.09
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.114 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.195 mg/ml ; 0.000818 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00112 mg/ml ; 0.00000472 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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