2-Mercaptopyrimidine

Introduction

CAS No. :	1450-85-7	MDL No. :	MFCD00006073
Formula :	C4H4N2S	Boiling Point :	-
Linear Structure Formula :	HS(C4H3N2)	InChI Key :	HBCQSNAFLVXVAY-UHFFFAOYSA-N
M.W :	112.15	Pubchem ID :	1550489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.42
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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	38.0 mg/ml ; 0.339 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	237.0 mg/ml ; 2.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.22 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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