2,3-Dimethyl-3H-imidazo[4,5-c]pyridine

Introduction

CAS No. :	52538-09-7	MDL No. :	MFCD18256902
Formula :	C8H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OWKNQTHLYPTZLP-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	12239325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.76
TPSA :	30.71 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.11 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	14.9 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.503 mg/ml ; 0.00342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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

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