5-(2-(Methylthio)ethoxy)pyrimidin-2-amine

Introduction

CAS No. :	1006599-54-7	MDL No. :	MFCD20694880
Formula :	C7H11N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZXBGPBKYUSLBG-UHFFFAOYSA-N
M.W :	185.25	Pubchem ID :	58339653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.13
TPSA :	86.33 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	7.43 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	2.54 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.843 mg/ml ; 0.00455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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