4-Amino-1,2,5-thiadiazole-3-carboxamide

Introduction

CAS No. :	88947-28-8	MDL No. :	MFCD18804664
Formula :	C3H4N4OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWHJUQGCJOPMRW-UHFFFAOYSA-N
M.W :	144.16	Pubchem ID :	349819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.41
TPSA :	123.13 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	-2.23
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	16.5 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	1.78 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	107.0 mg/ml ; 0.743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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