135565-31-0 (4S,4'S)-4,4'-Bis(1,1-dimethylethyl)-4,4',5,5'-tetrahydro-2,2'-bioxazole

Introduction

CAS No. :	135565-31-0	MDL No. :	MFCD32671514
Formula :	C14H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMAXOMSMCSRQLF-NXEZZACHSA-N
M.W :	252.35	Pubchem ID :	15936785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.86
TPSA :	43.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.133 mg/ml ; 0.000526 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0339 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.224 mg/ml ; 0.000887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.64

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

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