Oxetan-3-ylmethanol

Introduction

CAS No. :	6246-06-6	MDL No. :	MFCD17015894
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWYHWLFHDVMLHO-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	11521066
Synonyms :		Chemical Name :	Oxetan-3-ylmethanol

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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	96.3 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (Ali) :	0.42
Solubility :	233.0 mg/ml ; 2.64 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 :	1.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	1760
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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