Oxetan-2-ylmethanol

Introduction

CAS No. :	61266-70-4	MDL No. :	MFCD00142933
Formula :	C4H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQZJTHGEFIQMCO-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	12284142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.47
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	76.4 mg/ml ; 0.867 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	159.0 mg/ml ; 1.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.05
Solubility :	99.3 mg/ml ; 1.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:
Hazard Statements:	H315-H319-H227	Packing Group:
GHS Pictogram:

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