39736-28-2 4-Amino-2-(methylthio)thiazole-5-carbonitrile

Introduction

CAS No. :	39736-28-2	MDL No. :	MFCD00266086
Formula :	C5H5N3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USUFPYSYQQCDED-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	676411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.95
TPSA :	116.24 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.545 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.013 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.24 mg/ml ; 0.0306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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