(S)-4-Phenyl-2-(pyridin-2-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	153880-57-0	MDL No. :	MFCD28015870
Formula :	C14H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGWZWSGZIWCUFZ-CYBMUJFWSA-N
M.W :	224.26	Pubchem ID :	11954624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.29
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.16 mg/ml ; 0.000716 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.367 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00268 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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