Ethyl 4-amino-1H-imidazole-5-carboxylate

Introduction

CAS No. :	21190-16-9	MDL No. :	MFCD06858453
Formula :	C6H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJMORFFDAXJHHM-UHFFFAOYSA-N
M.W :	155.15	Pubchem ID :	343359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.08
TPSA :	81.0 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	30.0 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	20.5 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	7.04 mg/ml ; 0.0454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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