3-Chloro-4-morpholino-1,2,5-thiadiazole

Introduction

CAS No. :	30165-96-9	MDL No. :	MFCD00274160
Formula :	C6H8ClN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAUCCQWGVCJGFT-UHFFFAOYSA-N
M.W :	205.67	Pubchem ID :	121645
Synonyms :		Chemical Name :	3-Chloro-4-morpholino-1,2,5-thiadiazole

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.65
TPSA :	66.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.17 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.799 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.83 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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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