(S)-4-tert-Butyl-2-(2-pyridyl)oxazoline

Introduction

CAS No. :	117408-98-7	MDL No. :	MFCD22200533
Formula :	C12H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDOAIDZRVWJBEG-SNVBAGLBSA-N
M.W :	204.27	Pubchem ID :	14337774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.77
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.3 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.289 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0497 mg/ml ; 0.000243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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