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

Introduction

CAS No. :	15884-86-3	MDL No. :	MFCD01203002
Formula :	C4H7N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLDOCTTXAVVDHG-UHFFFAOYSA-N
M.W :	145.18	Pubchem ID :	660844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.17
TPSA :	89.27 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-1.12
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	21.5 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	11.2 mg/ml ; 0.0768 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	12.3 mg/ml ; 0.0845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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