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

Introduction

CAS No. :	5264-15-3	MDL No. :	MFCD03265696
Formula :	C9H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFGNRLFZUNCBPF-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	2784655
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.96 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	9.98 mg/ml ; 0.066 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 :	1.17

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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