5-(2-Methyl-1H-imidazol-1-yl)pyridin-2-amine

Introduction

CAS No. :	1019558-27-0	MDL No. :	MFCD11135732
Formula :	C9H10N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RPVDQJLVXGKUOE-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	28412049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.73
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.25 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.67 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.459 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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