1-(3-Bromopyridin-4-yl)cyclobutanol

Introduction

CAS No. :	889687-37-0	MDL No. :	N/A
Formula :	C9H10BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPEXMEMRRQVXBQ-UHFFFAOYSA-N
M.W :	228.09	Pubchem ID :	68899458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.25
TPSA :	33.12 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.877 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	5.01 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0894 mg/ml ; 0.000392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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