1,3,4-Thiadiazol-2-amine

Introduction

CAS No. :	4005-51-0	MDL No. :	MFCD00003107
Formula :	C2H3N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUKGLNCXGVWCJX-UHFFFAOYSA-N
M.W :	101.13	Pubchem ID :	19909
Synonyms :		Chemical Name :	1,3,4-Thiadiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.31
TPSA :	80.04 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	19.1 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	23.1 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	33.1 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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