5-(1H-Imidazol-1-yl)pyridin-2-amine

Introduction

CAS No. :	935547-73-2	MDL No. :	MFCD11135723
Formula :	C8H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUVGAWLFTQSTSQ-UHFFFAOYSA-N
M.W :	160.18	Pubchem ID :	16128050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.76
TPSA :	56.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.0 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	15.9 mg/ml ; 0.0996 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.05 mg/ml ; 0.00655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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