1-Aminohydantoin hydrochloride

Introduction

CAS No. :	2827-56-7	MDL No. :	MFCD02093080
Formula :	C3H6ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEOHANUVLKERQI-UHFFFAOYSA-N
M.W :	151.55	Pubchem ID :	12472963
Synonyms :		Chemical Name :	1-Aminohydantoin hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.41
TPSA :	75.43 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	81.5 mg/ml ; 0.538 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	76.9 mg/ml ; 0.507 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.54
Solubility :	524.0 mg/ml ; 3.46 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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