N-Ethylpyridin-3-amine

Introduction

CAS No. :	32405-70-2	MDL No. :	MFCD11140216
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNHZPXFARRJZQR-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	11804744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.35
TPSA :	24.92 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.36 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	5.85 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.184 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P311	UN#:	2810
Hazard Statements:	H302-H312-H331	Packing Group:	Ⅲ
GHS Pictogram:

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