Methyl carbamimidate sulfate

Introduction

CAS No. :	29427-58-5	MDL No. :	MFCD00013132
Formula :	C2H8N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDFRYRPNRLLJHT-UHFFFAOYSA-N
M.W :	172.16	Pubchem ID :	169039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	33.33
TPSA :	142.08 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) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.86
Log Po/w (XLOGP3) :	-1.75
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-2.43
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.26
Solubility :	314.0 mg/ml ; 1.82 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.72
Solubility :	32.9 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.39
Solubility :	425.0 mg/ml ; 2.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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

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