(6-Cyclobutoxypyridin-3-yl)methanamine

Introduction

CAS No. :	1247205-52-2	MDL No. :	MFCD16684253
Formula :	C10H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNRZQLYGVCPRGV-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	62115955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.71
TPSA :	48.14 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) :	1.79
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.77 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.29 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.366 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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