2-Butoxypyridin-4-amine

Introduction

CAS No. :	868997-84-6	MDL No. :	MFCD13190647
Formula :	C9H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBIWIHJKYQITCD-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	57829943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	49.55
TPSA :	48.14 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.43 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.73 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.166 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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