O-Methylisourea hemisulfate

Introduction

CAS No. :	52328-05-9	MDL No. :	MFCD00040594
Formula :	C4H14N4O6S	Boiling Point :	-
Linear Structure Formula :	[(H2N)2COCH3]HSO4	InChI Key :	QSCPQKVWSNUJLJ-UHFFFAOYSA-N
M.W :	246.24	Pubchem ID :	11357018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	52.44
TPSA :	201.18 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) :	0.21
Log Po/w (XLOGP3) :	-2.11
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-2.66
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-1.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.09
Solubility :	306.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (Ali) :	-1.59
Solubility :	6.38 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.39
Solubility :	607.0 mg/ml ; 2.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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