Methyl 4-amino-1-methyl-1H-imidazole-2-carboxylate

Introduction

CAS No. :	162085-97-4	MDL No. :	MFCD08275079
Formula :	C6H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCYTVNRGWWHESF-UHFFFAOYSA-N
M.W :	155.15	Pubchem ID :	20820660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.17
TPSA :	70.14 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	19.0 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	21.0 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	49.1 mg/ml ; 0.316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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