2-Mercapto-4,6-dimethylpyrimidine

Introduction

CAS No. :	22325-27-5	MDL No. :	MFCD00006079
Formula :	C6H8N2S	Boiling Point :	-
Linear Structure Formula :	N2C4H(CH3)2SH	InChI Key :	RAFAYWADRVMWFA-UHFFFAOYSA-N
M.W :	140.21	Pubchem ID :	673664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.35
TPSA :	60.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	3.85 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.34 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.433 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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