6542-37-6 (Tetrahydro-1H-oxazolo[3,4-c]oxazol-7a-yl)methanol

Introduction

CAS No. :	6542-37-6	MDL No. :	MFCD00191761
Formula :	C6H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFHKYHMIVDBCPC-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	62612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.91
TPSA :	41.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.01
Solubility :	149.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.7
Solubility :	726.0 mg/ml ; 5.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.13
Solubility :	194.0 mg/ml ; 1.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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

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