2-(4,5-Dihydro-1H-imidazol-2-yl)pyridine

Introduction

CAS No. :	7471-05-8	MDL No. :	MFCD09743888
Formula :	C8H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPPSPXOWNGOEGL-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	345764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.43
TPSA :	37.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	9.62 mg/ml ; 0.0654 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	47.7 mg/ml ; 0.324 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.178 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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