tert-Butyl 1-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridine-5(4H)-carboxylate

Introduction

CAS No. :	1312784-89-6	MDL No. :	MFCD29086295
Formula :	C12H19N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DUMAWKAQTHEMJF-UHFFFAOYSA-N
M.W :	237.30	Pubchem ID :	57481585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.67
TPSA :	47.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.47 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	9.99 mg/ml ; 0.0421 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.2 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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