4,5-Dihydrothiazole-2-thiol

Introduction

CAS No. :	96-53-7	MDL No. :	MFCD00126013
Formula :	C3H5NS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGJCBBASTRWVJL-UHFFFAOYSA-N
M.W :	119.21	Pubchem ID :	2723699
Synonyms :		Chemical Name :	4,5-Dihydrothiazole-2-thiol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.95
TPSA :	76.46 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	8.27 mg/ml ; 0.0694 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	0.922 mg/ml ; 0.00773 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	14.5 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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