2-(Methylthio)pyrimidine-4,6-diamine

Introduction

CAS No. :	1005-39-6	MDL No. :	MFCD00023241
Formula :	C5H8N4S	Boiling Point :	No data available
Linear Structure Formula :	C4HN2(NH2)2SCH3	InChI Key :	AHAIUNAIAHSWPG-UHFFFAOYSA-N
M.W :	156.21	Pubchem ID :	70497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.56
TPSA :	103.12 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	6.12 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.3 mg/ml ; 0.00832 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	5.97 mg/ml ; 0.0382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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