4-Ethoxypyridin-3-amine

Introduction

CAS No. :	1633-43-8	MDL No. :	MFCD00234351
Formula :	C7H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHEMFRKTOJUJJX-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	817252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.94
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	6.46 mg/ml ; 0.0468 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.2 mg/ml ; 0.081 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	0.936 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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