2-Amino-1-methyl-1,5-dihydro-4H-imidazol-4-one

Introduction

CAS No. :	60-27-5	MDL No. :	MFCD00059730
Formula :	C4H7N3O	Boiling Point :	-
Linear Structure Formula :	C3H2ON2(NH2)(CH3)	InChI Key :	DDRJAANPRJIHGJ-UHFFFAOYSA-N
M.W :	113.12	Pubchem ID :	588
Synonyms :	NSC13123	Chemical Name :	2-Amino-1-methyl-1,5-dihydro-4H-imidazol-4-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.55
TPSA :	56.19 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	-1.78
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.57
Solubility :	418.0 mg/ml ; 3.69 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	1410.0 mg/ml ; 12.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	50.6 mg/ml ; 0.448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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