4,6-Diaminopyrimidine-2-thiol

Introduction

CAS No. :	1004-39-3	MDL No. :	MFCD00006078
Formula :	C4H6N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCAWOHUJKPKOMD-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	1201482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.09
TPSA :	116.62 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	8.8 mg/ml ; 0.0619 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.46 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	13.6 mg/ml ; 0.0955 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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