4-(Pyridin-2-yl)butan-1-ol

Introduction

CAS No. :	17945-79-8	MDL No. :	MFCD12828284
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYSOMFUUWROROT-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	23273466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.79
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.26 mg/ml ; 0.0348 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.0 mg/ml ; 0.0726 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.134 mg/ml ; 0.000889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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