3-(5-Bromo-2-pyridyl)-3-oxetanol

Introduction

CAS No. :	1207758-80-2	MDL No. :	MFCD17215885
Formula :	C8H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWHBBMSMSDZUQX-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	86713169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.53
TPSA :	42.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.77 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	54.3 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.312 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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