Pyrimidine-4(3H)-thione

Introduction

CAS No. :	1450-86-8	MDL No. :	MFCD18089671
Formula :	C4H4N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGAXHFMCFLLMNG-UHFFFAOYSA-N
M.W :	112.15	Pubchem ID :	3978733
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	23.5 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	108.0 mg/ml ; 0.959 mol/l
Class :	Very 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 :	1.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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