22633-44-9 (3-(Bromomethyl)oxetan-3-yl)methanol

Introduction

CAS No. :	22633-44-9	MDL No. :	MFCD09800598
Formula :	C5H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SESXZSLSTRITGO-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	529264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.89
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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	25.2 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	111.0 mg/ml ; 0.615 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.4 mg/ml ; 0.0299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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