4-Hydroxypyrimidine-2(1H)-thione

Introduction

CAS No. :	141-90-2	MDL No. :	MFCD00006039
Formula :	C4H4N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEMGGZBWXRYJHK-UHFFFAOYSA-N
M.W :	128.15	Pubchem ID :	1269845
Synonyms :	Thiouracil;Antagothyroil;NSC 290414;NSC 290413;NSC 290412;NSC 19473	Chemical Name :	4-Hydroxypyrimidine-2(1H)-thione

Physicochemical Properties

Num. heavy atoms :	8
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 :	31.44
TPSA :	81.0 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	2.18
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) :	-1.16
Solubility :	8.91 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	8.08 mg/ml ; 0.063 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	9.11 mg/ml ; 0.0711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H303-H351	Packing Group:	N/A
GHS Pictogram:

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