5-(Methylthio)-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	5319-77-7	MDL No. :	MFCD00175752
Formula :	C3H5N3S2	Boiling Point :	-
Linear Structure Formula :	(NH2)C2N2S(SCH3)	InChI Key :	PCLAZAJARAIGGD-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	21390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.03
TPSA :	105.34 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.0 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.325 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	13.4 mg/ml ; 0.0912 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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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