1H-imidazol-2-amine sulfate(2:1)

Introduction

CAS No. :	1450-93-7	MDL No. :	MFCD00013162
Formula :	C6H12N6O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KUWRLKJYNASPQZ-UHFFFAOYSA-N
M.W :	264.26	Pubchem ID :	2734684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	60.21
TPSA :	192.38 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) :	-9.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.94
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-2.79
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	54.6 mg/ml ; 0.206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	7.15 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	45.6 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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

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