226387-12-8 (S)-4-(tert-Butyl)-2-(quinolin-2-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	226387-12-8	MDL No. :	MFCD28963788
Formula :	C16H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZECIAWBAXVMXKI-CQSZACIVSA-N
M.W :	254.33	Pubchem ID :	44604451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.27
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0211 mg/ml ; 0.000083 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0147 mg/ml ; 0.0000576 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00131 mg/ml ; 0.00000515 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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

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