5-Chloro-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	37566-40-8	MDL No. :	MFCD01578280
Formula :	C2H2ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPGJORQBYBKWNH-UHFFFAOYSA-N
M.W :	135.58	Pubchem ID :	314235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	29.32
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.02 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.764 mg/ml ; 0.00564 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	9.66 mg/ml ; 0.0713 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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