Ethyl carbamimidothioate hydrobromide

Introduction

CAS No. :	1071-37-0	MDL No. :	MFCD00012585
Formula :	C3H9BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SWXXKWPYNMZFTE-UHFFFAOYSA-N
M.W :	185.09	Pubchem ID :	200213
Synonyms :	Ethyl carbamimidothioate hydrobromide	Chemical Name :	Ethyl carbamimidothioate hydrobromide

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.46
TPSA :	75.17 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.89 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-2.7
Solubility :	0.372 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	66.4 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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