7748-36-9 Oxetan-3-ol

Introduction

CAS No. :	7748-36-9	MDL No. :	MFCD09056790
Formula :	C3H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMLWSAXEQSBAAQ-UHFFFAOYSA-N
M.W :	74.08	Pubchem ID :	9942117
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	16.67
TPSA :	29.46 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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.19
Solubility :	114.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (Ali) :	0.63
Solubility :	315.0 mg/ml ; 4.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.49
Solubility :	228.0 mg/ml ; 3.08 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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