179337-57-6|1-(4,5-Dihydrothiazol-2-yl)azetidine-3-thiol hydrochloride

Introduction

CAS No. :	179337-57-6	MDL No. :	MFCD18072489
Formula :	C6H11ClN2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLQPQHGYHHHITD-UHFFFAOYSA-N
M.W :	210.75	Pubchem ID :	11974883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.03
TPSA :	79.7 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.73 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.59 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	26.7 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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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