4-Amino-2-ethylaminopyridine

Introduction

CAS No. :	891855-87-1	MDL No. :	MFCD13190683
Formula :	C7H11N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNXBBUGFOJVAKK-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	56687190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.75
TPSA :	50.94 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	3.92 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.21 mg/ml ; 0.0307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.455 mg/ml ; 0.00332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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